(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C25H38N2O3 — CID 87710002

IUPAC(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC=C1C[C@@]2(O)CC(=NOC3CCCC3N)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C25H38N2O3/c1-15-13-25(29)14-16(27-30-20-6-4-5-19(20)26)9-12-24(25,3)18-10-11-23(2)17(22(15)18)7-8-21(23)28/h17-20,22,29H,1,4-14,26H2,2-3H3/t17-,18-,19?,20?,22-,23-,24+,25+/m0/s1
InChIKeyDXVOKIZVLLFNFE-PMTPQUIZSA-N
MW414.59 g/mol
LogP4.13
Rot. Bonds2

About (5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 87710002) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is (5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID87710002
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC=C1C[C@@]2(O)CC(=NOC3CCCC3N)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C25H38N2O3/c1-15-13-25(29)14-16(27-30-20-6-4-5-19(20)26)9-12-24(25,3)18-10-11-23(2)17(22(15)18)7-8-21(23)28/h17-20,22,29H,1,4-14,26H2,2-3H3/t17-,18-,19?,20?,22-,23-,24+,25+/m0/s1
InChIKeyDXVOKIZVLLFNFE-PMTPQUIZSA-N
XLogP4.13
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87709576
(3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 24783343
(6S,8R,9S,10S,13S,14S)-3-(2-aminocyclopentyl)oxyimino-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709864
(8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123479609
(3R,5S,8R,9S,10R,13S,14S)-3-[(Z)-2-(azetidin-3-yl)ethenyl]-5-hydroxy-10,13-dimethyl-7-methylidene-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 24764810
(3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87710172
(5S,8R,9R,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173215050
(5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128870
(3E,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87654522
(3R,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-7-methylidene-3-[(Z)-2-piperidin-4-ylethenyl]-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 24764811
(5S,8R,9S,10R,13R,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 140562277
(8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128805

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 87710002) is (5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is C=C1C[C@@]2(O)CC(=NOC3CCCC3N)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is DXVOKIZVLLFNFE-PMTPQUIZSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-15-13-25(29)14-16(27-30-20-6-4-5-19(20)26)9-12-24(25,3)18-10-11-23(2)17(22(15)18)7-8-21(23)28/h17-20,22,29H,1,4-14,26H2,2-3H3/t17-,18-,19?,20?,22-,23-,24+,25+/m0/s1.
What are the key properties of (5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 414.59 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 87710002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).