(3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate

C48H74O7 — CID 158230847

About (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate

(3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate (PubChem CID 158230847) has the molecular formula C48H74O7 and a molecular weight of 763.11 g/mol. Its IUPAC name is (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate.

Molecular Properties

• Compound Name: (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate
• PubChem CID: 158230847
• Molecular Formula: C48H74O7
• Molecular Weight: 763.11 g/mol
• Exact Mass: 762.54
• IUPAC Name: (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate
• SMILES: CC(=O)O[C@H]1CC2C(CC=C3C[C@@H](O)CC[C@@]32C)C2CC3OC4(CCC(C)CO4)C(C)C3[C@]21C.C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1CCC2=O
• InChI: InChI=1S/C29H44O5.C19H30O2/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(31)9-10-27(19,4)22(21)14-25(28(23,26)5)33-18(3)30;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/h6,16-17,20-26,31H,7-15H2,1-5H3;12-16,20H,3-11H2,1-2H3/t16?,17?,20-,21?,22?,23?,24?,25-,26?,27-,28+,29?;12-,13-,14?,15?,16?,18-,19-/m00/s1
• InChIKey: GEJDDBKHXZABKD-UTJPCYKYSA-N
• XLogP: 9.21
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.11
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate?

The IUPAC name of (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate (CID 158230847) is (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate.

What is the SMILES notation for (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate?

The canonical SMILES for (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate is CC(=O)O[C@H]1CC2C(CC=C3C[C@@H](O)CC[C@@]32C)C2CC3OC4(CCC(C)CO4)C(C)C3[C@]21C.C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1CCC2=O.

What is the InChIKey of (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate?

The InChIKey is GEJDDBKHXZABKD-UTJPCYKYSA-N. The full InChI is InChI=1S/C29H44O5.C19H30O2/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(31)9-10-27(19,4)22(21)14-25(28(23,26)5)33-18(3)30;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/h6,16-17,20-26,31H,7-15H2,1-5H3;12-16,20H,3-11H2,1-2H3/t16?,17?,20-,21?,22?,23?,24?,25-,26?,27-,28+,29?;12-,13-,14?,15?,16?,18-,19-/m00/s1.

What are the key properties of (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate?

(3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate has a molecular weight of 763.11 g/mol, XLogP of 9.21, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;[(7S,9S,10S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-yl] acetate is sourced from PubChem (CID 158230847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).