ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C27H46O4 — CID 145403356

IUPACethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@]4(C)C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H46O4/c1-6-31-23(30)10-7-17(2)19-8-9-20-24-21(12-13-26(19,20)4)27(5)14-11-18(28)15-25(27,3)16-22(24)29/h17-22,24,28-29H,6-16H2,1-5H3/t17-,18-,19-,20?,21?,22?,24?,25+,26-,27-/m1/s1
InChIKeyMDEABTOBSJSMQK-HIHOMTELSA-N
MW434.66 g/mol
LogP5.35
Rot. Bonds5

About ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 145403356) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID145403356
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Nameethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@]4(C)C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H46O4/c1-6-31-23(30)10-7-17(2)19-8-9-20-24-21(12-13-26(19,20)4)27(5)14-11-18(28)15-25(27,3)16-22(24)29/h17-22,24,28-29H,6-16H2,1-5H3/t17-,18-,19-,20?,21?,22?,24?,25+,26-,27-/m1/s1
InChIKeyMDEABTOBSJSMQK-HIHOMTELSA-N
XLogP5.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

ethyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-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 158117572
ethyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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 11396723
(8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
CID 91480733
butyl (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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 90717574
(4R)-4-[(3R,5R,10R,13R,17R)-2,2-difluoro-3,7-dihydroxy-5,10,13-trimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162616532
(4R)-4-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 90817460
(4R)-4-[(3R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 118855414
(2-ethoxy-2-oxoethyl) (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 69444891
ethyl 2-[methyl-[(4R)-4-[(3R,6R,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
CID 167618989
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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 13229461
methyl 4-[(10S,13R)-3,7-dihydroxy-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 146158549
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-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 134298206

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 145403356) is ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@]4(C)C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is MDEABTOBSJSMQK-HIHOMTELSA-N. The full InChI is InChI=1S/C27H46O4/c1-6-31-23(30)10-7-17(2)19-8-9-20-24-21(12-13-26(19,20)4)27(5)14-11-18(28)15-25(27,3)16-22(24)29/h17-22,24,28-29H,6-16H2,1-5H3/t17-,18-,19-,20?,21?,22?,24?,25+,26-,27-/m1/s1.
What are the key properties of ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 434.66 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 145403356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).