(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

C26H39N5O2 — CID 88916352

IUPAC(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
SMILESC[C@]12CC/C(=N/OCCCCn3cc(CN)nn3)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C26H39N5O2/c1-25-11-9-19(29-33-14-4-3-13-31-17-20(16-27)28-30-31)15-18(25)5-6-21-22-7-8-24(32)26(22,2)12-10-23(21)25/h15,17,21-23H,3-14,16,27H2,1-2H3/b29-19-/t21?,22?,23?,25-,26-/m0/s1
InChIKeyGTCUFWJPCKZSBQ-YLYNATJXSA-N
MW453.63 g/mol
LogP4.42
Rot. Bonds7

About (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

(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 (PubChem CID 88916352) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88916352
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name(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
SMILESC[C@]12CC/C(=N/OCCCCn3cc(CN)nn3)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C26H39N5O2/c1-25-11-9-19(29-33-14-4-3-13-31-17-20(16-27)28-30-31)15-18(25)5-6-21-22-7-8-24(32)26(22,2)12-10-23(21)25/h15,17,21-23H,3-14,16,27H2,1-2H3/b29-19-/t21?,22?,23?,25-,26-/m0/s1
InChIKeyGTCUFWJPCKZSBQ-YLYNATJXSA-N
XLogP4.42
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3E,10R,13S)-3-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898410
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
sodium 2-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 172854426
(3E,10R,13S)-3-(1-amino-2-methylpropan-2-yl)oxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898359
(10R,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123865195
3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123655007
(10R,13S)-10,13-dimethyl-3-[2-(2-methyl-1,3-oxazol-5-yl)ethoxyimino]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123152212
(10S,13S)-10,13-dimethyl-3-piperidin-4-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898241
[(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
[2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine
CID 88916149
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898291

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC/C(=N/OCCCCn3cc(CN)nn3)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (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?
The InChIKey is GTCUFWJPCKZSBQ-YLYNATJXSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-25-11-9-19(29-33-14-4-3-13-31-17-20(16-27)28-30-31)15-18(25)5-6-21-22-7-8-24(32)26(22,2)12-10-23(21)25/h15,17,21-23H,3-14,16,27H2,1-2H3/b29-19-/t21?,22?,23?,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.63 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88916352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).