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

C29H42O7 — CID 46830448

IUPACmethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1C(=O)C=C2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C29H42O7/c1-16(7-10-26(33)34-6)27-24(32)14-23-21-9-8-19-13-20(35-17(2)30)11-12-28(19,4)22(21)15-25(29(23,27)5)36-18(3)31/h14,16,19-22,25,27H,7-13,15H2,1-6H3/t16-,19-,20-,21-,22+,25+,27+,28+,29-/m1/s1
InChIKeyGAISSBURFPXRGD-MAWHSYQCSA-N
MW502.65 g/mol
LogP4.81
Rot. Bonds6

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

methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 46830448) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID46830448
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Namemethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1C(=O)C=C2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C29H42O7/c1-16(7-10-26(33)34-6)27-24(32)14-23-21-9-8-19-13-20(35-17(2)30)11-12-28(19,4)22(21)15-25(29(23,27)5)36-18(3)31/h14,16,19-22,25,27H,7-13,15H2,1-6H3/t16-,19-,20-,21-,22+,25+,27+,28+,29-/m1/s1
InChIKeyGAISSBURFPXRGD-MAWHSYQCSA-N
XLogP4.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.81
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-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3S,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 66657128
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030331
methyl (4R)-4-[(3R,5R,8S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 166639716
methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 144713980
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499563
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018
methyl 4-[(3R,5S,7R,12R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428113
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99572931
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499567
methyl 4-(3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 572210
methyl (4S)-4-[(3R,5S,7R,8S,9S,10R,13R,14R,17S)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 129448894

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 46830448) is methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1C(=O)C=C2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C.
What is the InChIKey of methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is GAISSBURFPXRGD-MAWHSYQCSA-N. The full InChI is InChI=1S/C29H42O7/c1-16(7-10-26(33)34-6)27-24(32)14-23-21-9-8-19-13-20(35-17(2)30)11-12-28(19,4)22(21)15-25(29(23,27)5)36-18(3)31/h14,16,19-22,25,27H,7-13,15H2,1-6H3/t16-,19-,20-,21-,22+,25+,27+,28+,29-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 502.65 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 46830448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).