[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol

C54H82N2O5S — CID 130343969

About [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol

[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol (PubChem CID 130343969) has the molecular formula C54H82N2O5S and a molecular weight of 871.33 g/mol. Its IUPAC name is [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol.

Molecular Properties

• Compound Name: [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol
• PubChem CID: 130343969
• Molecular Formula: C54H82N2O5S
• Molecular Weight: 871.33 g/mol
• Exact Mass: 870.59
• IUPAC Name: [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCC[C@]34CC[C@@H](S(C)(=O)=O)CC3C4)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(COc7ccccn7)(C(O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C54H82N2O5S/c1-10-60-47(57)53(35-61-45-13-11-12-31-55-45)24-16-37(17-25-53)41-20-22-49(6)43(48(41,4)5)21-23-51(8)44(49)15-14-42-46-40(36(2)3)19-27-54(46,29-28-50(42,51)7)56-32-30-52-26-18-39(62(9,58)59)33-38(52)34-52/h11-13,16,20,31,38-40,42-44,46-47,56-57H,2,10,14-15,17-19,21-30,32-35H2,1,3-9H3/t38?,39-,40+,42-,43+,44-,46-,47?,49+,50-,51-,52+,53?,54+/m1/s1
• InChIKey: PZXREPGMQCTOIB-FYXGMFODSA-N
• XLogP: 11.44
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.33
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol?

The IUPAC name of [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol (CID 130343969) is [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol.

What is the SMILES notation for [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol?

The canonical SMILES for [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol is C=C(C)[C@@H]1CC[C@]2(NCC[C@]34CC[C@@H](S(C)(=O)=O)CC3C4)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(COc7ccccn7)(C(O)OCC)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol?

The InChIKey is PZXREPGMQCTOIB-FYXGMFODSA-N. The full InChI is InChI=1S/C54H82N2O5S/c1-10-60-47(57)53(35-61-45-13-11-12-31-55-45)24-16-37(17-25-53)41-20-22-49(6)43(48(41,4)5)21-23-51(8)44(49)15-14-42-46-40(36(2)3)19-27-54(46,29-28-50(42,51)7)56-32-30-52-26-18-39(62(9,58)59)33-38(52)34-52/h11-13,16,20,31,38-40,42-44,46-47,56-57H,2,10,14-15,17-19,21-30,32-35H2,1,3-9H3/t38?,39-,40+,42-,43+,44-,46-,47?,49+,50-,51-,52+,53?,54+/m1/s1.

What are the key properties of [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol?

[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol has a molecular weight of 871.33 g/mol, XLogP of 11.44, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1R,4R)-4-methylsulfonyl-1-bicyclo[4.1.0]heptanyl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(pyridin-2-yloxymethyl)cyclohex-3-en-1-yl]-ethoxymethanol is sourced from PubChem (CID 130343969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).