methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C37H54O7S — CID 131966387

IUPACmethyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3C(OC(C)=O)C[C@@H]4CC(=O)C[C@@H](S(C)(C)c5ccccc5)[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C37H54O7S/c1-22(14-17-34(41)42-6)28-15-16-29-35-30(21-32(37(28,29)5)44-24(3)39)36(4)25(19-31(35)43-23(2)38)18-26(40)20-33(36)45(7,8)27-12-10-9-11-13-27/h9-13,22,25,28-33,35H,14-21H2,1-8H3/t22-,25+,28-,29+,30?,31?,32+,33-,35?,36+,37-/m1/s1
InChIKeyVVPBIEXRPJXUDA-FWQRHLIISA-N
MW642.90 g/mol
LogP6.99
Rot. Bonds8

About methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 131966387) has the molecular formula C37H54O7S and a molecular weight of 642.90 g/mol. Its IUPAC name is methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID131966387
Molecular FormulaC37H54O7S
Molecular Weight642.90 g/mol
Exact Mass642.36
IUPAC Namemethyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3C(OC(C)=O)C[C@@H]4CC(=O)C[C@@H](S(C)(C)c5ccccc5)[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C37H54O7S/c1-22(14-17-34(41)42-6)28-15-16-29-35-30(21-32(37(28,29)5)44-24(3)39)36(4)25(19-31(35)43-23(2)38)18-26(40)20-33(36)45(7,8)27-12-10-9-11-13-27/h9-13,22,25,28-33,35H,14-21H2,1-8H3/t22-,25+,28-,29+,30?,31?,32+,33-,35?,36+,37-/m1/s1
InChIKeyVVPBIEXRPJXUDA-FWQRHLIISA-N
XLogP6.99
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.90
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 131966387) is methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3C(OC(C)=O)C[C@@H]4CC(=O)C[C@@H](S(C)(C)c5ccccc5)[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is VVPBIEXRPJXUDA-FWQRHLIISA-N. The full InChI is InChI=1S/C37H54O7S/c1-22(14-17-34(41)42-6)28-15-16-29-35-30(21-32(37(28,29)5)44-24(3)39)36(4)25(19-31(35)43-23(2)38)18-26(40)20-33(36)45(7,8)27-12-10-9-11-13-27/h9-13,22,25,28-33,35H,14-21H2,1-8H3/t22-,25+,28-,29+,30?,31?,32+,33-,35?,36+,37-/m1/s1.
What are the key properties of methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 642.90 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(1R,5R,7R,10S,12S,13R,14S,17R)-7,12-diacetyloxy-1-[dimethyl(phenyl)-λ4-sulfanyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 131966387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).