(3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C134H202N12O12S — CID 165009024

About (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 165009024) has the molecular formula C134H202N12O12S and a molecular weight of 2205.23 g/mol. Its IUPAC name is (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 165009024
• Molecular Formula: C134H202N12O12S
• Molecular Weight: 2205.23 g/mol
• Exact Mass: 2203.53
• IUPAC Name: (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(Cn1cc(C#N)cn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1cc(S(C)(=O)=O)cn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1cccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1cccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COCC)CC[C@@H]4[C@H]3CC[C@]12C.[C-]#[N+]c1cnn(CC(=C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](O)(COC)CC[C@@H]5[C@H]4CC[C@]23C)c1
• InChI: InChI=1S/2C27H39N3O2.C27H42N2O4S.C27H42N2O2.C26H40N2O2/c1-18(15-30-16-20(28-3)14-29-30)24-7-8-25-23-6-5-19-13-27(31,17-32-4)12-10-21(19)22(23)9-11-26(24,25)2;1-18(15-30-16-19(13-28)14-29-30)24-6-7-25-23-5-4-20-12-27(31,17-32-3)11-9-21(20)22(23)8-10-26(24,25)2;1-18(15-29-16-20(14-28-29)34(4,31)32)24-7-8-25-23-6-5-19-13-27(30,17-33-3)12-10-21(19)22(23)9-11-26(24,25)2;1-4-31-18-27(30)13-11-21-20(16-27)6-7-23-22(21)10-12-26(3)24(8-9-25(23)26)19(2)17-29-15-5-14-28-29;1-18(16-28-14-4-13-27-28)23-7-8-24-22-6-5-19-15-26(29,17-30-3)12-10-20(19)21(22)9-11-25(23,24)2/h14,16,19,21-25,31H,1,5-13,15,17H2,2,4H3;14,16,20-25,31H,1,4-12,15,17H2,2-3H3;14,16,19,21-25,30H,1,5-13,15,17H2,2-4H3;5,14-15,20-25,30H,2,4,6-13,16-18H2,1,3H3;4,13-14,19-24,29H,1,5-12,15-17H2,2-3H3/t19-,21-,22+,23+,24+,25-,26+,27+;20-,21-,22+,23+,24+,25-,26+,27+;19-,21-,22+,23+,24+,25-,26+,27+;20-,21-,22+,23+,24+,25-,26+,27+;19-,20-,21+,22+,23+,24-,25+,26+/m00000/s1
• InChIKey: JKJDYGKLEZSMJL-HWQJBLEWSA-N
• XLogP: 25.64
• TPSA: 298.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2205.23
LogP ≤ 5	25.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 165009024) is (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1cc(C#N)cn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1cc(S(C)(=O)=O)cn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1cccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1cccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COCC)CC[C@@H]4[C@H]3CC[C@]12C.[C-]#[N+]c1cnn(CC(=C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](O)(COC)CC[C@@H]5[C@H]4CC[C@]23C)c1.

What is the InChIKey of (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is JKJDYGKLEZSMJL-HWQJBLEWSA-N. The full InChI is InChI=1S/2C27H39N3O2.C27H42N2O4S.C27H42N2O2.C26H40N2O2/c1-18(15-30-16-20(28-3)14-29-30)24-7-8-25-23-6-5-19-13-27(31,17-32-4)12-10-21(19)22(23)9-11-26(24,25)2;1-18(15-30-16-19(13-28)14-29-30)24-6-7-25-23-5-4-20-12-27(31,17-32-3)11-9-21(20)22(23)8-10-26(24,25)2;1-18(15-29-16-20(14-28-29)34(4,31)32)24-7-8-25-23-6-5-19-13-27(30,17-33-3)12-10-21(19)22(23)9-11-26(24,25)2;1-4-31-18-27(30)13-11-21-20(16-27)6-7-23-22(21)10-12-26(3)24(8-9-25(23)26)19(2)17-29-15-5-14-28-29;1-18(16-28-14-4-13-27-28)23-7-8-24-22-6-5-19-15-26(29,17-30-3)12-10-20(19)21(22)9-11-25(23,24)2/h14,16,19,21-25,31H,1,5-13,15,17H2,2,4H3;14,16,20-25,31H,1,4-12,15,17H2,2-3H3;14,16,19,21-25,30H,1,5-13,15,17H2,2-4H3;5,14-15,20-25,30H,2,4,6-13,16-18H2,1,3H3;4,13-14,19-24,29H,1,5-12,15-17H2,2-3H3/t19-,21-,22+,23+,24+,25-,26+,27+;20-,21-,22+,23+,24+,25-,26+,27+;19-,21-,22+,23+,24+,25-,26+,27+;20-,21-,22+,23+,24+,25-,26+,27+;19-,20-,21+,22+,23+,24-,25+,26+/m00000/s1.

What are the key properties of (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 2205.23 g/mol, XLogP of 25.64, 27 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-[3-(4-isocyanopyrazol-1-yl)prop-1-en-2-yl]-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-[3-(4-methylsulfonylpyrazol-1-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 165009024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).