[(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate

C32H55NO5 — CID 124746339

IUPAC[(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)NC(CO)(CO)CO)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C32H55NO5/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-17-24(38-29(37)33-32(18-34,19-35)20-36)13-15-30(23,4)28(25)14-16-31(26,27)5/h9,21-22,24-28,34-36H,6-8,10-20H2,1-5H3,(H,33,37)/t22-,24-,25+,26+,27+,28+,30-,31+/m0/s1
InChIKeyLCAHELMWRAYAAV-DONUXRGOSA-N
MW533.79 g/mol
LogP5.84
Rot. Bonds10

About [(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate

[(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (PubChem CID 124746339) has the molecular formula C32H55NO5 and a molecular weight of 533.79 g/mol. Its IUPAC name is [(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
PubChem CID124746339
Molecular FormulaC32H55NO5
Molecular Weight533.79 g/mol
Exact Mass533.41
IUPAC Name[(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)NC(CO)(CO)CO)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C32H55NO5/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-17-24(38-29(37)33-32(18-34,19-35)20-36)13-15-30(23,4)28(25)14-16-31(26,27)5/h9,21-22,24-28,34-36H,6-8,10-20H2,1-5H3,(H,33,37)/t22-,24-,25+,26+,27+,28+,30-,31+/m0/s1
InChIKeyLCAHELMWRAYAAV-DONUXRGOSA-N
XLogP5.84
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.79
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate 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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
CID 112758562
[(3R,10S,13S)-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] N-(2-hydroxyethyl)carbamate
CID 130346580
[(3S,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] N-ethylcarbamate
CID 155049096
[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] N-methanidylcarbamate;yttrium(3+)
CID 18335772
[(3S,8S,9S,10R,13R,14S,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] 3-methylbutanoate
CID 99571212
[(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] 3-methylbutanoate
CID 25001158
[(10R,13R)-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] N-(3-hydroxypropyl)carbamate
CID 143714503
[(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] N-(aminomethyl)carbamate
CID 59187977
(1-hydroxy-2-methylpropan-2-yl) 3-[[(3S,8S,9S,10R,13R,14S)-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]oxycarbonylamino]propanoate
CID 130218286
[(3S,10R,13R)-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] acetate
CID 6427285
[(3R,8S,9S,10R,13R,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] acetate
CID 124900534
[(3S,10R,13R)-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] hydrogen carbonate
CID 147841236

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
The IUPAC name of [(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (CID 124746339) is [(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.
What is the SMILES notation for [(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
The canonical SMILES for [(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)NC(CO)(CO)CO)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
The InChIKey is LCAHELMWRAYAAV-DONUXRGOSA-N. The full InChI is InChI=1S/C32H55NO5/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-17-24(38-29(37)33-32(18-34,19-35)20-36)13-15-30(23,4)28(25)14-16-31(26,27)5/h9,21-22,24-28,34-36H,6-8,10-20H2,1-5H3,(H,33,37)/t22-,24-,25+,26+,27+,28+,30-,31+/m0/s1.
What are the key properties of [(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
[(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate has a molecular weight of 533.79 g/mol, XLogP of 5.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9R,10R,13R,14R,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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is sourced from PubChem (CID 124746339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).