(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

C34H48N2O3 — CID 172947651

IUPAC(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C1C=C(CCCCCO/N=C2/CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccc(N)cc2O1
InChIInChI=1S/C34H48N2O3/c1-22-19-23(27-11-9-25(35)21-31(27)39-22)7-5-4-6-18-38-36-32-13-12-29-28-10-8-24-20-26(37)14-16-33(24,2)30(28)15-17-34(29,32)3/h9,11,19,21,24,26,28-30,37H,1,4-8,10,12-18,20,35H2,2-3H3/b36-32-/t24-,26+,28-,29-,30-,33-,34-/m0/s1
InChIKeyHGDJLQWJOSIZET-MTHICEFKSA-N
MW532.77 g/mol
LogP7.89
Rot. Bonds7

About (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 172947651) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID172947651
Molecular FormulaC34H48N2O3
Molecular Weight532.77 g/mol
Exact Mass532.37
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C1C=C(CCCCCO/N=C2/CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccc(N)cc2O1
InChIInChI=1S/C34H48N2O3/c1-22-19-23(27-11-9-25(35)21-31(27)39-22)7-5-4-6-18-38-36-32-13-12-29-28-10-8-24-20-26(37)14-16-33(24,2)30(28)15-17-34(29,32)3/h9,11,19,21,24,26,28-30,37H,1,4-8,10,12-18,20,35H2,2-3H3/b36-32-/t24-,26+,28-,29-,30-,33-,34-/m0/s1
InChIKeyHGDJLQWJOSIZET-MTHICEFKSA-N
XLogP7.89
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(5S,17E)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 117066244
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;hydrochloride
CID 54603452
(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172984383
(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-(4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)pentoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172984355
(3S,8R,9S,10S,13S,14S)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123497136
(3S,5S,8S,9R,10S,13S,14S,17E)-17-[(Z)-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 99572414
acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166083324
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 45258100
[(E)-[(3R,5S,8S,9S,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 172972320
[(3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]urea
CID 3733301
2-[(Z)-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide
CID 155268082
(3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10670593

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 172947651) is (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is C=C1C=C(CCCCCO/N=C2/CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccc(N)cc2O1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is HGDJLQWJOSIZET-MTHICEFKSA-N. The full InChI is InChI=1S/C34H48N2O3/c1-22-19-23(27-11-9-25(35)21-31(27)39-22)7-5-4-6-18-38-36-32-13-12-29-28-10-8-24-20-26(37)14-16-33(24,2)30(28)15-17-34(29,32)3/h9,11,19,21,24,26,28-30,37H,1,4-8,10,12-18,20,35H2,2-3H3/b36-32-/t24-,26+,28-,29-,30-,33-,34-/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 532.77 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S,17Z)-17-[5-(7-amino-2-methylidenechromen-4-yl)pentoxyimino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 172947651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).