[(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate

C31H43NO2 — CID 57305270

IUPAC[(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate
SMILESC[C@]12CCC(OC(=O)CCc3ccccc3)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(NC3CC3)CC[C@@H]12
InChIInChI=1S/C31H43NO2/c1-30-18-16-24(34-29(33)15-8-21-6-4-3-5-7-21)20-22(30)9-12-25-26-13-14-28(32-23-10-11-23)31(26,2)19-17-27(25)30/h3-7,9,23-28,32H,8,10-20H2,1-2H3/t24?,25-,26-,27+,28?,30-,31-/m0/s1
InChIKeyXSMBQKLYECVYGS-YYWHVVPTSA-N
MW461.69 g/mol
LogP6.61
Rot. Bonds6

About [(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate

[(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate (PubChem CID 57305270) has the molecular formula C31H43NO2 and a molecular weight of 461.69 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate
PubChem CID57305270
Molecular FormulaC31H43NO2
Molecular Weight461.69 g/mol
Exact Mass461.33
IUPAC Name[(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate
SMILESC[C@]12CCC(OC(=O)CCc3ccccc3)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(NC3CC3)CC[C@@H]12
InChIInChI=1S/C31H43NO2/c1-30-18-16-24(34-29(33)15-8-21-6-4-3-5-7-21)20-22(30)9-12-25-26-13-14-28(32-23-10-11-23)31(26,2)19-17-27(25)30/h3-7,9,23-28,32H,8,10-20H2,1-2H3/t24?,25-,26-,27+,28?,30-,31-/m0/s1
InChIKeyXSMBQKLYECVYGS-YYWHVVPTSA-N
XLogP6.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate with MolForge

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Related Compounds

[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] 3-phenylpropanoate
CID 4190064
[(3R,8R,9S,10R,13S,14R,17R)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124919859
17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23288048
(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate
CID 3413887
[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
CID 124905867
[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 124899343
[(3S,8R,9S,10R,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 28816264
[(10S,13R)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 133269474
1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 129162808
1-(10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 19803406
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 67415614
[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572891

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate?
The IUPAC name of [(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate (CID 57305270) is [(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate is C[C@]12CCC(OC(=O)CCc3ccccc3)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(NC3CC3)CC[C@@H]12.
What is the InChIKey of [(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate?
The InChIKey is XSMBQKLYECVYGS-YYWHVVPTSA-N. The full InChI is InChI=1S/C31H43NO2/c1-30-18-16-24(34-29(33)15-8-21-6-4-3-5-7-21)20-22(30)9-12-25-26-13-14-28(32-23-10-11-23)31(26,2)19-17-27(25)30/h3-7,9,23-28,32H,8,10-20H2,1-2H3/t24?,25-,26-,27+,28?,30-,31-/m0/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate?
[(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate has a molecular weight of 461.69 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S,14S)-17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate is sourced from PubChem (CID 57305270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).