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

C30H39NO5S — CID 67682608

IUPAC[(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](C(Sc5ccccc5)[N+](=O)[O-])[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H39NO5S/c1-18(32)27-24(28(31(34)35)37-22-8-6-5-7-9-22)17-26-23-11-10-20-16-21(36-19(2)33)12-14-29(20,3)25(23)13-15-30(26,27)4/h5-10,21,23-28H,11-17H2,1-4H3/t21-,23+,24-,25-,26-,27-,28?,29-,30-/m0/s1
InChIKeyNBHBRYJVTPGJRQ-KZFLZFMZSA-N
MW525.71 g/mol
LogP6.71
Rot. Bonds6

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

[(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 67682608) has the molecular formula C30H39NO5S and a molecular weight of 525.71 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID67682608
Molecular FormulaC30H39NO5S
Molecular Weight525.71 g/mol
Exact Mass525.25
IUPAC Name[(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](C(Sc5ccccc5)[N+](=O)[O-])[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H39NO5S/c1-18(32)27-24(28(31(34)35)37-22-8-6-5-7-9-22)17-26-23-11-10-20-16-21(36-19(2)33)12-14-29(20,3)25(23)13-15-30(26,27)4/h5-10,21,23-28H,11-17H2,1-4H3/t21-,23+,24-,25-,26-,27-,28?,29-,30-/m0/s1
InChIKeyNBHBRYJVTPGJRQ-KZFLZFMZSA-N
XLogP6.71
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

[(3S,8S,9S,10R,13S,14R,16S,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11877480
[(3R,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572328
[(3R,8S,9S,10R,13S,14R,16R,17R)-17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-[(1S)-1-nitroethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124938246
[(3R,8S,9S,10R,13S,14S,16R,17S)-17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-[(1R)-1-nitroethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99565433
[17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5070041
[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67557650
[(3S,8R,9R,10R,13S,14R,16R,17R)-17-acetyl-16-[(1S)-2-amino-1-cyano-2-oxoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124911095
(17-acetyl-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541144
[(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898784
[(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7567443
[(13R)-16-ethyl-10,13-dimethyl-17-propanoyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142191102
[(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(1H-benzimidazol-2-ylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 155556013

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 67682608) is [(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](C(Sc5ccccc5)[N+](=O)[O-])[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is NBHBRYJVTPGJRQ-KZFLZFMZSA-N. The full InChI is InChI=1S/C30H39NO5S/c1-18(32)27-24(28(31(34)35)37-22-8-6-5-7-9-22)17-26-23-11-10-20-16-21(36-19(2)33)12-14-29(20,3)25(23)13-15-30(26,27)4/h5-10,21,23-28H,11-17H2,1-4H3/t21-,23+,24-,25-,26-,27-,28?,29-,30-/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 525.71 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 67682608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).