(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C28H39NO — CID 122190079

IUPAC(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)c1ccc(/N=C2\CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C28H39NO/c1-18(2)19-5-8-21(9-6-19)29-26-12-11-24-23-10-7-20-17-22(30)13-15-27(20,3)25(23)14-16-28(24,26)4/h5-9,18,22-25,30H,10-17H2,1-4H3/b29-26+/t22-,23-,24-,25-,27-,28-/m0/s1
InChIKeyBDPINHZHIMTACR-SWTXWOMWSA-N
MW405.63 g/mol
LogP7.21
Rot. Bonds2

About (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 122190079) has the molecular formula C28H39NO and a molecular weight of 405.63 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID122190079
Molecular FormulaC28H39NO
Molecular Weight405.63 g/mol
Exact Mass405.30
IUPAC Name(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)c1ccc(/N=C2\CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C28H39NO/c1-18(2)19-5-8-21(9-6-19)29-26-12-11-24-23-10-7-20-17-22(30)13-15-27(20,3)25(23)14-16-28(24,26)4/h5-9,18,22-25,30H,10-17H2,1-4H3/b29-26+/t22-,23-,24-,25-,27-,28-/m0/s1
InChIKeyBDPINHZHIMTACR-SWTXWOMWSA-N
XLogP7.21
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10R,13S)-10,13-dimethyl-17-methylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59878759
(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
(17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 13085471
(3S,8R,10R,13S,17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 139332931
(3S,10R,13S,17E)-10,13-dimethyl-17-(methylhydrazinylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 71289828
(3S,10R,13S)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54483340
(1E)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]ethanolate
CID 162496796
(3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 125113330
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,8S,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14731523
N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 171157239

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 122190079) is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is CC(C)c1ccc(/N=C2\CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is BDPINHZHIMTACR-SWTXWOMWSA-N. The full InChI is InChI=1S/C28H39NO/c1-18(2)19-5-8-21(9-6-19)29-26-12-11-24-23-10-7-20-17-22(30)13-15-27(20,3)25(23)14-16-28(24,26)4/h5-9,18,22-25,30H,10-17H2,1-4H3/b29-26+/t22-,23-,24-,25-,27-,28-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 405.63 g/mol, XLogP of 7.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 122190079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).