1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate

C38H62O4 — CID 123678466

IUPAC1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCCCCC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)CC1
InChIInChI=1S/C38H62O4/c1-7-41-34(39)38(22-23-38)35(40)42-24-9-8-13-28-18-20-36(5)29(25-28)14-15-30-32-17-16-31(27(4)12-10-11-26(2)3)37(32,6)21-19-33(30)36/h14,26-28,30-33H,7-13,15-25H2,1-6H3/t27-,28?,30?,31-,32?,33?,36+,37-/m1/s1
InChIKeyUZZLYKCSNXCERR-RQLZELOISA-N
MW582.91 g/mol
LogP9.70
Rot. Bonds13

About 1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate

1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate (PubChem CID 123678466) has the molecular formula C38H62O4 and a molecular weight of 582.91 g/mol. Its IUPAC name is 1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate
PubChem CID123678466
Molecular FormulaC38H62O4
Molecular Weight582.91 g/mol
Exact Mass582.46
IUPAC Name1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCCCCC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)CC1
InChIInChI=1S/C38H62O4/c1-7-41-34(39)38(22-23-38)35(40)42-24-9-8-13-28-18-20-36(5)29(25-28)14-15-30-32-17-16-31(27(4)12-10-11-26(2)3)37(32,6)21-19-33(30)36/h14,26-28,30-33H,7-13,15-25H2,1-6H3/t27-,28?,30?,31-,32?,33?,36+,37-/m1/s1
InChIKeyUZZLYKCSNXCERR-RQLZELOISA-N
XLogP9.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate
CID 54175115
5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
CID 54000943
3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoic acid
CID 102247368
5-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanal
CID 87932732
[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 59964186
[(8S,10R,13R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate
CID 163697219
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 57376098
cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 162261831
2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 22843000
[(10R,13R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecyl carbonate
CID 71588104
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptyl carbonate
CID 69038238
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexyl carbonate
CID 21447787

Frequently Asked Questions

What is the IUPAC name of 1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate?
The IUPAC name of 1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate (CID 123678466) is 1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate?
The canonical SMILES for 1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCCCCC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)CC1.
What is the InChIKey of 1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate?
The InChIKey is UZZLYKCSNXCERR-RQLZELOISA-N. The full InChI is InChI=1S/C38H62O4/c1-7-41-34(39)38(22-23-38)35(40)42-24-9-8-13-28-18-20-36(5)29(25-28)14-15-30-32-17-16-31(27(4)12-10-11-26(2)3)37(32,6)21-19-33(30)36/h14,26-28,30-33H,7-13,15-25H2,1-6H3/t27-,28?,30?,31-,32?,33?,36+,37-/m1/s1.
What are the key properties of 1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate?
1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate has a molecular weight of 582.91 g/mol, XLogP of 9.70, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-[4-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butyl] 1-O-ethyl cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 123678466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).