[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H41N3O5 — CID 86761755

IUPAC[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=NOCCCn3ccnc3)[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H41N3O5/c1-19(33)36-22-8-10-28(3)21(16-22)17-25(31-35-15-5-13-32-14-12-30-18-32)27-23-6-7-26(37-20(2)34)29(23,4)11-9-24(27)28/h12,14,17-18,22-24,26-27H,5-11,13,15-16H2,1-4H3/t22-,23-,24-,26-,27-,28-,29-/m0/s1
InChIKeyBTUGCJZVAUSMFD-ZQGXUALKSA-N
MW511.66 g/mol
LogP5.08
Rot. Bonds7

About [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 86761755) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID86761755
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Name[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=NOCCCn3ccnc3)[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H41N3O5/c1-19(33)36-22-8-10-28(3)21(16-22)17-25(31-35-15-5-13-32-14-12-30-18-32)27-23-6-7-26(37-20(2)34)29(23,4)11-9-24(27)28/h12,14,17-18,22-24,26-27H,5-11,13,15-16H2,1-4H3/t22-,23-,24-,26-,27-,28-,29-/m0/s1
InChIKeyBTUGCJZVAUSMFD-ZQGXUALKSA-N
XLogP5.08
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 46927976
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
(3-acetyloxy-3a,5b,10-trimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl) acetate
CID 3892665
[(3S,3aS,5aS,5bR,8S,10aR,10bS)-3-acetyloxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl] acetate
CID 10948400
[(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10916485
[(3S,8R,9S,10R,13R,14S,17S)-17-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 91873443
[(1R,3R,8S,9S,10R,13S,14S)-1-acetyloxy-7-(3-chloropropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 86630523
[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-7-oxo-17-phenylmethoxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124916815
[(3R,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124906072
[(3S,8R,9S,10R,13S,14R,17S)-10,13-dimethyl-7-oxo-17-phenylmethoxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813956
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-nitroso-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91217040
[(3S,8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162955555

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 86761755) is [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=NOCCCn3ccnc3)[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is BTUGCJZVAUSMFD-ZQGXUALKSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-19(33)36-22-8-10-28(3)21(16-22)17-25(31-35-15-5-13-32-14-12-30-18-32)27-23-6-7-26(37-20(2)34)29(23,4)11-9-24(27)28/h12,14,17-18,22-24,26-27H,5-11,13,15-16H2,1-4H3/t22-,23-,24-,26-,27-,28-,29-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 511.66 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 86761755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).