[(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

C27H40N4O3 — CID 90049388

IUPAC[(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
SMILESCCCCn1cc([C@]2(OC(C)=O)CCC3C4CCC5=C/C(=N\O)CC[C@]5(C)C4CC[C@@]32C)nn1
InChIInChI=1S/C27H40N4O3/c1-5-6-15-31-17-24(28-30-31)27(34-18(2)32)14-11-23-21-8-7-19-16-20(29-33)9-12-25(19,3)22(21)10-13-26(23,27)4/h16-17,21-23,33H,5-15H2,1-4H3/b29-20-/t21?,22?,23?,25-,26-,27+/m0/s1
InChIKeyPOXUTCXTDDBIOR-FLSKMFOBSA-N
MW468.64 g/mol
LogP5.63
Rot. Bonds5

About [(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

[(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 (PubChem CID 90049388) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90049388
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name[(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
SMILESCCCCn1cc([C@]2(OC(C)=O)CCC3C4CCC5=C/C(=N\O)CC[C@]5(C)C4CC[C@@]32C)nn1
InChIInChI=1S/C27H40N4O3/c1-5-6-15-31-17-24(28-30-31)27(34-18(2)32)14-11-23-21-8-7-19-16-20(29-33)9-12-25(19,3)22(21)10-13-26(23,27)4/h16-17,21-23,33H,5-15H2,1-4H3/b29-20-/t21?,22?,23?,25-,26-,27+/m0/s1
InChIKeyPOXUTCXTDDBIOR-FLSKMFOBSA-N
XLogP5.63
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [(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 with MolForge

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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-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 90049355
[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
(3Z,10R,13S)-3-[4-[4-(aminomethyl)triazol-1-yl]butoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88916352
2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 24747633
N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 71366929
(3E,8R,9S,10R,13S,14S,17S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 5488209
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethoxyimino]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 123914931
2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 172916852

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCn1cc([C@]2(OC(C)=O)CCC3C4CCC5=C/C(=N\O)CC[C@]5(C)C4CC[C@@]32C)nn1.
What is the InChIKey of [(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?
The InChIKey is POXUTCXTDDBIOR-FLSKMFOBSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-5-6-15-31-17-24(28-30-31)27(34-18(2)32)14-11-23-21-8-7-19-16-20(29-33)9-12-25(19,3)22(21)10-13-26(23,27)4/h16-17,21-23,33H,5-15H2,1-4H3/b29-20-/t21?,22?,23?,25-,26-,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 468.64 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90049388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).