[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C31H48N2O5 — CID 123305998

IUPAC[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(NOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H48N2O5/c1-18(2)26(32-28(36)37-29(4,5)6)27(35)38-33-21-13-15-30(7)20(17-21)9-10-22-24-12-11-23(19(3)34)31(24,8)16-14-25(22)30/h13,17-18,22-26,33H,9-12,14-16H2,1-8H3,(H,32,36)/t22-,23+,24-,25-,26-,30-,31+/m0/s1
InChIKeyDEJDHAKKIGCBJQ-ACSMLBLISA-N
MW528.73 g/mol
LogP6.25
Rot. Bonds6

About [[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 123305998) has the molecular formula C31H48N2O5 and a molecular weight of 528.73 g/mol. Its IUPAC name is [[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID123305998
Molecular FormulaC31H48N2O5
Molecular Weight528.73 g/mol
Exact Mass528.36
IUPAC Name[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(NOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H48N2O5/c1-18(2)26(32-28(36)37-29(4,5)6)27(35)38-33-21-13-15-30(7)20(17-21)9-10-22-24-12-11-23(19(3)34)31(24,8)16-14-25(22)30/h13,17-18,22-26,33H,9-12,14-16H2,1-8H3,(H,32,36)/t22-,23+,24-,25-,26-,30-,31+/m0/s1
InChIKeyDEJDHAKKIGCBJQ-ACSMLBLISA-N
XLogP6.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(chloroamino)-3-methylbutanoate
CID 88871628
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
2-[[2-[[2-[(Z)-[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 135639731
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 90702894
1-(3-imino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 77431575
tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 121360775
[(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
CID 58483127
1-(3-amino-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 129162391

Frequently Asked Questions

What is the IUPAC name of [[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 123305998) is [[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(NOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)=CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is DEJDHAKKIGCBJQ-ACSMLBLISA-N. The full InChI is InChI=1S/C31H48N2O5/c1-18(2)26(32-28(36)37-29(4,5)6)27(35)38-33-21-13-15-30(7)20(17-21)9-10-22-24-12-11-23(19(3)34)31(24,8)16-14-25(22)30/h13,17-18,22-26,33H,9-12,14-16H2,1-8H3,(H,32,36)/t22-,23+,24-,25-,26-,30-,31+/m0/s1.
What are the key properties of [[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 528.73 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 123305998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).