(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C24H36N4O2 — CID 90049355

IUPAC(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCCCCn1cc([C@]2(O)CCC3C4CCC5=C/C(=N\O)CC[C@@H]5C4CC[C@@]32C)nn1
InChIInChI=1S/C24H36N4O2/c1-3-4-13-28-15-22(25-27-28)24(29)12-10-21-20-7-5-16-14-17(26-30)6-8-18(16)19(20)9-11-23(21,24)2/h14-15,18-21,29-30H,3-13H2,1-2H3/b26-17-/t18-,19?,20?,21?,23-,24+/m0/s1
InChIKeyITOKBCJPBKZZTB-BDNIXJMTSA-N
MW412.58 g/mol
LogP4.67
Rot. Bonds4

About (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 90049355) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID90049355
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCCCCn1cc([C@]2(O)CCC3C4CCC5=C/C(=N\O)CC[C@@H]5C4CC[C@@]32C)nn1
InChIInChI=1S/C24H36N4O2/c1-3-4-13-28-15-22(25-27-28)24(29)12-10-21-20-7-5-16-14-17(26-30)6-8-18(16)19(20)9-11-23(21,24)2/h14-15,18-21,29-30H,3-13H2,1-2H3/b26-17-/t18-,19?,20?,21?,23-,24+/m0/s1
InChIKeyITOKBCJPBKZZTB-BDNIXJMTSA-N
XLogP4.67
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 90049353
(10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90049351
[(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 90049388
[(3E,8R,9S,10R,13S,14S)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 177422934
(7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 167089386
(3E,13S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 154731453
(3E,8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 87732189
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 70861286
(1R,2R,3R,5S,6S,7S,10S,11R,14Z)-7-ethyl-14-hydroxyimino-6-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 87622623
(5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 58109791

Frequently Asked Questions

What is the IUPAC name of (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 90049355) is (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is CCCCn1cc([C@]2(O)CCC3C4CCC5=C/C(=N\O)CC[C@@H]5C4CC[C@@]32C)nn1.
What is the InChIKey of (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is ITOKBCJPBKZZTB-BDNIXJMTSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-3-4-13-28-15-22(25-27-28)24(29)12-10-21-20-7-5-16-14-17(26-30)6-8-18(16)19(20)9-11-23(21,24)2/h14-15,18-21,29-30H,3-13H2,1-2H3/b26-17-/t18-,19?,20?,21?,23-,24+/m0/s1.
What are the key properties of (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 412.58 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 90049355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).