[(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

C30H39N3O3 — CID 155556013

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](Nc5nc6ccccc6[nH]5)[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H39N3O3/c1-17(34)27-26(33-28-31-24-7-5-6-8-25(24)32-28)16-23-21-10-9-19-15-20(36-18(2)35)11-13-29(19,3)22(21)12-14-30(23,27)4/h5-9,20-23,26-27H,10-16H2,1-4H3,(H2,31,32,33)/t20-,21+,22-,23-,26+,27+,29-,30-/m0/s1
InChIKeyKLJGROCWYWPKHG-UTOWQHBJSA-N
MW489.66 g/mol
LogP6.05
Rot. Bonds4

About [(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

[(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 (PubChem CID 155556013) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155556013
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](Nc5nc6ccccc6[nH]5)[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H39N3O3/c1-17(34)27-26(33-28-31-24-7-5-6-8-25(24)32-28)16-23-21-10-9-19-15-20(36-18(2)35)11-13-29(19,3)22(21)12-14-30(23,27)4/h5-9,20-23,26-27H,10-16H2,1-4H3,(H2,31,32,33)/t20-,21+,22-,23-,26+,27+,29-,30-/m0/s1
InChIKeyKLJGROCWYWPKHG-UTOWQHBJSA-N
XLogP6.05
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 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
[(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
(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,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
[(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
(17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 118498169
[(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 118498167
[(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
[(3R,8S,9S,10R,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875230
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](Nc5nc6ccccc6[nH]5)[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is KLJGROCWYWPKHG-UTOWQHBJSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-17(34)27-26(33-28-31-24-7-5-6-8-25(24)32-28)16-23-21-10-9-19-15-20(36-18(2)35)11-13-29(19,3)22(21)12-14-30(23,27)4/h5-9,20-23,26-27H,10-16H2,1-4H3,(H2,31,32,33)/t20-,21+,22-,23-,26+,27+,29-,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 489.66 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155556013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).