[(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

C21H29NO4 — CID 91217040

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(N=O)CC[C@@H]32)C1
InChIInChI=1S/C21H29NO4/c1-12(23)26-14-6-8-20(2)13(10-14)11-17(24)19-15-4-5-18(22-25)21(15,3)9-7-16(19)20/h11,14-16,18-19H,4-10H2,1-3H3/t14-,15-,16-,18?,19-,20-,21-/m0/s1
InChIKeyYXUCJNHHKKMCIA-JEFZWPMTSA-N
MW359.47 g/mol
LogP4.19
Rot. Bonds2

About [(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

[(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 (PubChem CID 91217040) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91217040
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(N=O)CC[C@@H]32)C1
InChIInChI=1S/C21H29NO4/c1-12(23)26-14-6-8-20(2)13(10-14)11-17(24)19-15-4-5-18(22-25)21(15,3)9-7-16(19)20/h11,14-16,18-19H,4-10H2,1-3H3/t14-,15-,16-,18?,19-,20-,21-/m0/s1
InChIKeyYXUCJNHHKKMCIA-JEFZWPMTSA-N
XLogP4.19
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
[(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,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59742814
[(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
[(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,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11224860
[(8S,9S,10R,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22875686
methyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23250093
[17-(5-acetyloxy-6-methylheptan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 4145844
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 158656150

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(N=O)CC[C@@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is YXUCJNHHKKMCIA-JEFZWPMTSA-N. The full InChI is InChI=1S/C21H29NO4/c1-12(23)26-14-6-8-20(2)13(10-14)11-17(24)19-15-4-5-18(22-25)21(15,3)9-7-16(19)20/h11,14-16,18-19H,4-10H2,1-3H3/t14-,15-,16-,18?,19-,20-,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 359.47 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91217040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).