(3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate

C105H160O22 — CID 161039105

About (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate

(3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate (PubChem CID 161039105) has the molecular formula C105H160O22 and a molecular weight of 1774.41 g/mol. Its IUPAC name is (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate.

Molecular Properties

• Compound Name: (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate
• PubChem CID: 161039105
• Molecular Formula: C105H160O22
• Molecular Weight: 1774.41 g/mol
• Exact Mass: 1773.14
• IUPAC Name: (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate
• SMILES: C/C=C1/CCC2C3C(O)[C@H](O)C4C(O)[C@H](O)CC[C@]4(C)C3CC[C@]12C.CC(=O)O[C@@H]1C2C(O)C(O)C3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CC[C@H]1O.CC1(C)O[C@@H]2C3C(CC[C@]4(C)C(=O)CCC34)[C@@]3(C)CCC=CC3[C@H]2O1.CC1(C)O[C@@H]2C3C(CC[C@]4(C)C(=O)CCC34)[C@@]3(C)CC[C@H]4OC4C3[C@H]2O1.C[C@]12CC[C@@H](O)C(O)C1[C@@H](O)C(O)C1C2CC[C@]2(C)C(=O)CCC12
• InChI: InChI=1S/C22H32O4.C22H32O3.C21H32O6.C21H34O4.C19H30O5/c1-20(2)25-18-15-11-5-6-14(23)21(11,3)9-7-12(15)22(4)10-8-13-17(24-13)16(22)19(18)26-20;1-20(2)24-18-15-7-5-6-11-21(15,3)14-10-12-22(4)13(8-9-16(22)23)17(14)19(18)25-20;1-10(22)27-19-13(23)7-9-21(3)12-6-8-20(2)11(4-5-14(20)24)15(12)17(25)18(26)16(19)21;1-4-11-5-6-12-15-13(7-9-20(11,12)2)21(3)10-8-14(22)17(23)16(21)19(25)18(15)24;1-18-7-5-10-13(9(18)3-4-12(18)21)16(23)17(24)14-15(22)11(20)6-8-19(10,14)2/h11-13,15-19H,5-10H2,1-4H3;5,7,13-15,17-19H,6,8-12H2,1-4H3;11-13,15-19,23,25-26H,4-9H2,1-3H3;4,12-19,22-25H,5-10H2,1-3H3;9-11,13-17,20,22-24H,3-8H2,1-2H3/b;;;11-4-;/t11?,12?,13-,15?,16?,17?,18-,19-,21+,22-;13?,14?,15?,17?,18-,19-,21-,22+;11?,12?,13-,15?,16?,17?,18?,19+,20+,21-;12?,13?,14-,15?,16?,17?,18?,19-,20-,21-;9?,10?,11-,13?,14?,15?,16?,17-,18+,19-/m11111/s1
• InChIKey: UAQLVXOOTOVEPX-OUUSNQSBSA-N
• XLogP: 12.78
• TPSA: 366.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 1
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1774.41
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate?

The IUPAC name of (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate (CID 161039105) is (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate.

What is the SMILES notation for (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate?

The canonical SMILES for (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate is C/C=C1/CCC2C3C(O)[C@H](O)C4C(O)[C@H](O)CC[C@]4(C)C3CC[C@]12C.CC(=O)O[C@@H]1C2C(O)C(O)C3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CC[C@H]1O.CC1(C)O[C@@H]2C3C(CC[C@]4(C)C(=O)CCC34)[C@@]3(C)CCC=CC3[C@H]2O1.CC1(C)O[C@@H]2C3C(CC[C@]4(C)C(=O)CCC34)[C@@]3(C)CC[C@H]4OC4C3[C@H]2O1.C[C@]12CC[C@@H](O)C(O)C1[C@@H](O)C(O)C1C2CC[C@]2(C)C(=O)CCC12.

What is the InChIKey of (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate?

The InChIKey is UAQLVXOOTOVEPX-OUUSNQSBSA-N. The full InChI is InChI=1S/C22H32O4.C22H32O3.C21H32O6.C21H34O4.C19H30O5/c1-20(2)25-18-15-11-5-6-14(23)21(11,3)9-7-12(15)22(4)10-8-13-17(24-13)16(22)19(18)26-20;1-20(2)24-18-15-7-5-6-11-21(15,3)14-10-12-22(4)13(8-9-16(22)23)17(14)19(18)25-20;1-10(22)27-19-13(23)7-9-21(3)12-6-8-20(2)11(4-5-14(20)24)15(12)17(25)18(26)16(19)21;1-4-11-5-6-12-15-13(7-9-20(11,12)2)21(3)10-8-14(22)17(23)16(21)19(25)18(15)24;1-18-7-5-10-13(9(18)3-4-12(18)21)16(23)17(24)14-15(22)11(20)6-8-19(10,14)2/h11-13,15-19H,5-10H2,1-4H3;5,7,13-15,17-19H,6,8-12H2,1-4H3;11-13,15-19,23,25-26H,4-9H2,1-3H3;4,12-19,22-25H,5-10H2,1-3H3;9-11,13-17,20,22-24H,3-8H2,1-2H3/b;;;11-4-;/t11?,12?,13-,15?,16?,17?,18-,19-,21+,22-;13?,14?,15?,17?,18-,19-,21-,22+;11?,12?,13-,15?,16?,17?,18?,19+,20+,21-;12?,13?,14-,15?,16?,17?,18?,19-,20-,21-;9?,10?,11-,13?,14?,15?,16?,17-,18+,19-/m11111/s1.

What are the key properties of (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate?

(3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate has a molecular weight of 1774.41 g/mol, XLogP of 12.78, 1 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate is sourced from PubChem (CID 161039105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).