[(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C107H142N2O13S — CID 161334473

About [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

[(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 161334473) has the molecular formula C107H142N2O13S and a molecular weight of 1696.38 g/mol. Its IUPAC name is [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 161334473
• Molecular Formula: C107H142N2O13S
• Molecular Weight: 1696.38 g/mol
• Exact Mass: 1695.02
• IUPAC Name: [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
• SMILES: C=C1CC2C(CC[C@]3(C)C(=O)CCC23)[C@@]2(C)C=CC(=O)C=C12.C[C@]12C(=CCC3C1CC[C@]1(C)C(=O)CCC31)C=C(N1CCCC1)C[C@@H]2N1CCCC1.C[C@]12C=CC(=O)C=C1C(CO)CC1C2CC[C@]2(C)C(=O)CCC12.C[C@]12C=CC(=O)C=C1C(COS(C)(=O)=O)CC1C2CC[C@]2(C)C(=O)CCC12.C[C@]12C=CC(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
• InChI: InChI=1S/C27H40N2O.C21H28O5S.C20H26O3.C20H24O2.C19H24O2/c1-26-12-11-23-21(22(26)9-10-25(26)30)8-7-19-17-20(28-13-3-4-14-28)18-24(27(19,23)2)29-15-5-6-16-29;1-20-8-6-14(22)11-18(20)13(12-26-27(3,24)25)10-15-16-4-5-19(23)21(16,2)9-7-17(15)20;1-19-7-5-13(22)10-17(19)12(11-21)9-14-15-3-4-18(23)20(15,2)8-6-16(14)19;1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19;1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,17,21-24H,3-6,8-16,18H2,1-2H3;6,8,11,13,15-17H,4-5,7,9-10,12H2,1-3H3;5,7,10,12,14-16,21H,3-4,6,8-9,11H2,1-2H3;6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3;7,9,11,14-16H,3-6,8,10H2,1-2H3/t21?,22?,23?,24-,26-,27-;13?,15?,16?,17?,20-,21+;12?,14?,15?,16?,19-,20+;14?,15?,16?,19-,20+;14?,15?,16?,18-,19-/m01110/s1
• InChIKey: VLVPFTWUOGDVFM-MQEMXGISSA-N
• XLogP: 19.22
• TPSA: 223.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.38
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 161334473) is [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

What is the SMILES notation for [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

The canonical SMILES for [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is C=C1CC2C(CC[C@]3(C)C(=O)CCC23)[C@@]2(C)C=CC(=O)C=C12.C[C@]12C(=CCC3C1CC[C@]1(C)C(=O)CCC31)C=C(N1CCCC1)C[C@@H]2N1CCCC1.C[C@]12C=CC(=O)C=C1C(CO)CC1C2CC[C@]2(C)C(=O)CCC12.C[C@]12C=CC(=O)C=C1C(COS(C)(=O)=O)CC1C2CC[C@]2(C)C(=O)CCC12.C[C@]12C=CC(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12.

What is the InChIKey of [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is VLVPFTWUOGDVFM-MQEMXGISSA-N. The full InChI is InChI=1S/C27H40N2O.C21H28O5S.C20H26O3.C20H24O2.C19H24O2/c1-26-12-11-23-21(22(26)9-10-25(26)30)8-7-19-17-20(28-13-3-4-14-28)18-24(27(19,23)2)29-15-5-6-16-29;1-20-8-6-14(22)11-18(20)13(12-26-27(3,24)25)10-15-16-4-5-19(23)21(16,2)9-7-17(15)20;1-19-7-5-13(22)10-17(19)12(11-21)9-14-15-3-4-18(23)20(15,2)8-6-16(14)19;1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19;1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,17,21-24H,3-6,8-16,18H2,1-2H3;6,8,11,13,15-17H,4-5,7,9-10,12H2,1-3H3;5,7,10,12,14-16,21H,3-4,6,8-9,11H2,1-2H3;6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3;7,9,11,14-16H,3-6,8,10H2,1-2H3/t21?,22?,23?,24-,26-,27-;13?,15?,16?,17?,20-,21+;12?,14?,15?,16?,19-,20+;14?,15?,16?,19-,20+;14?,15?,16?,18-,19-/m01110/s1.

What are the key properties of [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

[(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 1696.38 g/mol, XLogP of 19.22, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 161334473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).