(3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C25H37N3O3 — CID 46927976

IUPAC(3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)CC1=C/C(=N\OCCCn1ccnc1)C1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C25H37N3O3/c1-24-8-6-18(29)14-17(24)15-21(27-31-13-3-11-28-12-10-26-16-28)23-19-4-5-22(30)25(19,2)9-7-20(23)24/h10,12,15-16,18-20,22-23,29-30H,3-9,11,13-14H2,1-2H3/b27-21+/t18-,19?,20?,22-,23?,24-,25-/m0/s1
InChIKeyMPSMCGHSNUQONK-IUVMQBFASA-N
MW427.59 g/mol
LogP3.94
Rot. Bonds5

About (3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 46927976) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID46927976
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)CC1=C/C(=N\OCCCn1ccnc1)C1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C25H37N3O3/c1-24-8-6-18(29)14-17(24)15-21(27-31-13-3-11-28-12-10-26-16-28)23-19-4-5-22(30)25(19,2)9-7-20(23)24/h10,12,15-16,18-20,22-23,29-30H,3-9,11,13-14H2,1-2H3/b27-21+/t18-,19?,20?,22-,23?,24-,25-/m0/s1
InChIKeyMPSMCGHSNUQONK-IUVMQBFASA-N
XLogP3.94
TPSA79.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 86761755
(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445856
(3S,7Z,10R,13R,14S,17R)-7-hydrazinylidene-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 11820981
2-[[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-ylidene]amino]oxyacetic acid
CID 87478816
(8R,9R,10R,13S,14S)-3-hydroxy-7-hydroxyimino-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 173236377
(3S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 91746649
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
actinium;(10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 59884221
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 71307326

Frequently Asked Questions

What is the IUPAC name of (3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 46927976) is (3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H](O)CC1=C/C(=N\OCCCn1ccnc1)C1C2CC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of (3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is MPSMCGHSNUQONK-IUVMQBFASA-N. The full InChI is InChI=1S/C25H37N3O3/c1-24-8-6-18(29)14-17(24)15-21(27-31-13-3-11-28-12-10-26-16-28)23-19-4-5-22(30)25(19,2)9-7-20(23)24/h10,12,15-16,18-20,22-23,29-30H,3-9,11,13-14H2,1-2H3/b27-21+/t18-,19?,20?,22-,23?,24-,25-/m0/s1.
What are the key properties of (3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 427.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7Z,10R,13S,17S)-7-(3-imidazol-1-ylpropoxyimino)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 46927976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).