methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C29H44O6 — CID 2754264

IUPACmethyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)C1CCC2C3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3C[C@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C29H44O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h8-9,17,20-26H,7,10-16H2,1-6H3/t17-,20+,21+,22?,23?,24?,25?,26-,28-,29+/m0/s1
InChIKeyRHWCHIRIOBZLHF-RZBSLBKLSA-N
MW488.67 g/mol
LogP5.48
Rot. Bonds6

About methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 2754264) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID2754264
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Namemethyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)C1CCC2C3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3C[C@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C29H44O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h8-9,17,20-26H,7,10-16H2,1-6H3/t17-,20+,21+,22?,23?,24?,25?,26-,28-,29+/m0/s1
InChIKeyRHWCHIRIOBZLHF-RZBSLBKLSA-N
XLogP5.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,10,12,13-tetramethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58483082
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 (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 (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 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 (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-[(8R,9S,10R,13R,14S,17R)-12-acetyloxy-3,6-dihydroxy-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 91884937
methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23259499
methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate
CID 171354106
ethyl (4R)-4-[(3R,5R,6R,8R,9S,10R,12S,13S,14R,17S)-3,12-diacetyloxy-6-bromo-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 125031744
ethyl (4S)-4-[(3R,5R,6R,8S,9R,10R,12S,13R,14S,17R)-3,12-diacetyloxy-6-bromo-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 162877791
ethyl (4S)-4-[(3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,12-diacetyloxy-6-bromo-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 99566117

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 2754264) is methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@H](C)C1CCC2C3C=C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3C[C@H](OC(C)=O)[C@@]21C.
What is the InChIKey of methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is RHWCHIRIOBZLHF-RZBSLBKLSA-N. The full InChI is InChI=1S/C29H44O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h8-9,17,20-26H,7,10-16H2,1-6H3/t17-,20+,21+,22?,23?,24?,25?,26-,28-,29+/m0/s1.
What are the key properties of methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 488.67 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 2754264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).