(5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol

C21H36N2O2 — CID 123877999

IUPAC(5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@@]3(O)CC(=NOCCN)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C21H36N2O2/c1-19-8-3-4-17(19)16-6-11-21(24)14-15(23-25-13-12-22)5-10-20(21,2)18(16)7-9-19/h16-18,24H,3-14,22H2,1-2H3/t16-,17-,18-,19-,20+,21+/m0/s1
InChIKeyOBAQZRVJIMCBOV-HQZQWKOLSA-N
MW348.53 g/mol
LogP3.87
Rot. Bonds3

About (5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol

(5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol (PubChem CID 123877999) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is (5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol.

Molecular Properties

Compound Name(5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol
PubChem CID123877999
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name(5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@@]3(O)CC(=NOCCN)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C21H36N2O2/c1-19-8-3-4-17(19)16-6-11-21(24)14-15(23-25-13-12-22)5-10-20(21,2)18(16)7-9-19/h16-18,24H,3-14,22H2,1-2H3/t16-,17-,18-,19-,20+,21+/m0/s1
InChIKeyOBAQZRVJIMCBOV-HQZQWKOLSA-N
XLogP3.87
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(5S,6S,8S,9S,10R,13S,14S)-6,10,13-trimethyl-3-[3-(methylamino)propoxyimino]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol
CID 87709669
(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
(3Z,5R,6E,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725209
(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,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol
CID 141192354
(3Z,10S,13S,17R)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51030676
(1S,2S,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-15-one;hydrochloride
CID 24878009
(3Z,5S,6S,10R,13S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol
CID 59890136
(NZ)-N-[(5S,8S,9S,10R,13R,14R)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 125034504
(3E,5R,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-17-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11035839
(3Z,6R,8R,9S,10S,13S,14S)-3-(2-aminoethoxyimino)-6-(2-hydroxyethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725365

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol?
The IUPAC name of (5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol (CID 123877999) is (5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol.
What is the SMILES notation for (5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol?
The canonical SMILES for (5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol is C[C@@]12CCC[C@H]1[C@@H]1CC[C@@]3(O)CC(=NOCCN)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol?
The InChIKey is OBAQZRVJIMCBOV-HQZQWKOLSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-19-8-3-4-17(19)16-6-11-21(24)14-15(23-25-13-12-22)5-10-20(21,2)18(16)7-9-19/h16-18,24H,3-14,22H2,1-2H3/t16-,17-,18-,19-,20+,21+/m0/s1.
What are the key properties of (5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol?
(5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol has a molecular weight of 348.53 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol is sourced from PubChem (CID 123877999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).