(14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

C25H37NO4 — CID 138509950

IUPAC(14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESC=CCCO/N=C(/C)C1CC[C@H]2C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C25H37NO4/c1-5-6-11-30-26-15(2)17-7-8-18-16-12-21(27)20-13-22(28)23(29)14-25(20,4)19(16)9-10-24(17,18)3/h5,12,17-20,22-23,28-29H,1,6-11,13-14H2,2-4H3/b26-15-/t17?,18-,19?,20?,22?,23?,24?,25?/m0/s1
InChIKeyNBAJZCQDCKUIKJ-XOUJJMHOSA-N
MW415.57 g/mol
LogP4.04
Rot. Bonds5

About (14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

(14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 138509950) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
PubChem CID138509950
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESC=CCCO/N=C(/C)C1CC[C@H]2C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C25H37NO4/c1-5-6-11-30-26-15(2)17-7-8-18-16-12-21(27)20-13-22(28)23(29)14-25(20,4)19(16)9-10-24(17,18)3/h5,12,17-20,22-23,28-29H,1,6-11,13-14H2,2-4H3/b26-15-/t17?,18-,19?,20?,22?,23?,24?,25?/m0/s1
InChIKeyNBAJZCQDCKUIKJ-XOUJJMHOSA-N
XLogP4.04
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6E)-6-hydroxyimino-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 155523640
(2S,6E,10R,13R,17R)-2-hydroxy-6-hydroxyimino-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44321711
(2R,6E,10R,13R,17R)-2-hydroxy-6-hydroxyimino-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44321994
(1S,6E,8S,9S,10R,13R,14S,17R)-1-hydroxy-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44434615
(6Z,7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44434924
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
14-Deoxypoststerone
CID 101803123
2beta,3beta-Dihydroxy-5beta-cholest-7-en-6-one
CID 21723376
14beta,17alpha-14-Deoxypoststerone
CID 171118786
14beta,20(S)-14-deoxy-20-hydropoststerone
CID 171118787
fluoro 2-[(Z)-1-(2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino]oxyacetate
CID 144963265
2,3-Dihydroxyandrost-7-ene-6,17-dione
CID 129685518

Frequently Asked Questions

What is the IUPAC name of (14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (CID 138509950) is (14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is C=CCCO/N=C(/C)C1CC[C@H]2C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C.
What is the InChIKey of (14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is NBAJZCQDCKUIKJ-XOUJJMHOSA-N. The full InChI is InChI=1S/C25H37NO4/c1-5-6-11-30-26-15(2)17-7-8-18-16-12-21(27)20-13-22(28)23(29)14-25(20,4)19(16)9-10-24(17,18)3/h5,12,17-20,22-23,28-29H,1,6-11,13-14H2,2-4H3/b26-15-/t17?,18-,19?,20?,22?,23?,24?,25?/m0/s1.
What are the key properties of (14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
(14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 415.57 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 138509950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).