[(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate

C39H58ClNO4 — CID 155432399

IUPAC[(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate
SMILESCC[C@H](C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CCC(CCCCC(C)C)[C@@]4(C)CCC32)C1)N(CC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C39H58ClNO4/c1-7-35(41(25-36(42)44-6)30-16-14-29(40)15-17-30)37(43)45-31-20-22-39(5)28(24-31)12-18-32-33-19-13-27(11-9-8-10-26(2)3)38(33,4)23-21-34(32)39/h12,14-17,26-27,31-35H,7-11,13,18-25H2,1-6H3/t27?,31-,32-,33?,34?,35+,38+,39-/m0/s1
InChIKeyPCWMHQAAFONJLP-RKEJNVFPSA-N
MW640.35 g/mol
LogP9.81
Rot. Bonds12

About [(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate

[(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate (PubChem CID 155432399) has the molecular formula C39H58ClNO4 and a molecular weight of 640.35 g/mol. Its IUPAC name is [(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate.

Molecular Properties

Compound Name[(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate
PubChem CID155432399
Molecular FormulaC39H58ClNO4
Molecular Weight640.35 g/mol
Exact Mass639.41
IUPAC Name[(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate
SMILESCC[C@H](C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CCC(CCCCC(C)C)[C@@]4(C)CCC32)C1)N(CC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C39H58ClNO4/c1-7-35(41(25-36(42)44-6)30-16-14-29(40)15-17-30)37(43)45-31-20-22-39(5)28(24-31)12-18-32-33-19-13-27(11-9-8-10-26(2)3)38(33,4)23-21-34(32)39/h12,14-17,26-27,31-35H,7-11,13,18-25H2,1-6H3/t27?,31-,32-,33?,34?,35+,38+,39-/m0/s1
InChIKeyPCWMHQAAFONJLP-RKEJNVFPSA-N
XLogP9.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.35
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate with MolForge

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Related Compounds

[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate;ethane
CID 144695111
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 144759363
2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane
CID 144759586
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(6-aminohexyl)carbamate;ethane
CID 169146317
chloromethyl 4-[2-[[(17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethylamino]-4-oxobutanoate
CID 166876663
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-iodobutanoate
CID 138552038
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2-oxoethyldisulfanyl)acetate
CID 170107177
3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid
CID 142431942
[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-bromobutanoate
CID 124898627
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-aminopentyl)-N-[4-(3-aminopentylamino)butyl]carbamate
CID 169146221

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate?
The IUPAC name of [(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate (CID 155432399) is [(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate.
What is the SMILES notation for [(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate?
The canonical SMILES for [(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate is CC[C@H](C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4CCC(CCCCC(C)C)[C@@]4(C)CCC32)C1)N(CC(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of [(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate?
The InChIKey is PCWMHQAAFONJLP-RKEJNVFPSA-N. The full InChI is InChI=1S/C39H58ClNO4/c1-7-35(41(25-36(42)44-6)30-16-14-29(40)15-17-30)37(43)45-31-20-22-39(5)28(24-31)12-18-32-33-19-13-27(11-9-8-10-26(2)3)38(33,4)23-21-34(32)39/h12,14-17,26-27,31-35H,7-11,13,18-25H2,1-6H3/t27?,31-,32-,33?,34?,35+,38+,39-/m0/s1.
What are the key properties of [(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate?
[(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate has a molecular weight of 640.35 g/mol, XLogP of 9.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate is sourced from PubChem (CID 155432399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).