(3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol

C24H40N2O3 — CID 10501426

IUPAC(3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/C=N/OCCCN)CC[C@]12O
InChIInChI=1S/C24H40N2O3/c1-22-10-7-19(27)16-18(22)4-5-21-20(22)8-11-23(2)17(6-12-24(21,23)28)9-14-26-29-15-3-13-25/h9,14,18-21,27-28H,3-8,10-13,15-16,25H2,1-2H3/b17-9+,26-14+/t18-,19+,20+,21-,22+,23-,24+/m1/s1
InChIKeyJUXAUMSSWUKZQG-UATAPVCISA-N
MW404.60 g/mol
LogP3.78
Rot. Bonds5

About (3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol

(3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol (PubChem CID 10501426) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
PubChem CID10501426
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Name(3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/C=N/OCCCN)CC[C@]12O
InChIInChI=1S/C24H40N2O3/c1-22-10-7-19(27)16-18(22)4-5-21-20(22)8-11-23(2)17(6-12-24(21,23)28)9-14-26-29-15-3-13-25/h9,14,18-21,27-28H,3-8,10-13,15-16,25H2,1-2H3/b17-9+,26-14+/t18-,19+,20+,21-,22+,23-,24+/m1/s1
InChIKeyJUXAUMSSWUKZQG-UATAPVCISA-N
XLogP3.78
TPSA88.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.78
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol with MolForge

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Related Compounds

(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(3Z)-3-(2-aminoethoxyimino)propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70697079
(3S,5S,8R,9R,10S,13S,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124507643
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(E)-3-(dimethylamino)propoxyiminomethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 10812101
1-[[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]guanidine
CID 176525572
(8R,9R,10S,13R,14R)-17-methanehydrazonoyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70048853
(8R,9R,10S,13R,14R)-17-[2-(dimethylamino)ethoxyamino]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 57206198
(2R,4aS,4bS,7S,8aR,10aR)-2-[(2S,4E)-4-(2-aminoethoxyimino)butan-2-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
CID 11825031
(8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 67747988
1-[2-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-(3-aminopropoxy)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]oxyethyl]guanidine
CID 176525557
(2R,4aS,4bS,7S,8aR,10aR)-2-[(1E,3R)-1-(2-aminoethoxyimino)pentan-3-yl]-7-hydroxy-2,4b-dimethyl-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-1-one
CID 15383577
1-[3-[(E)-[(8R,9R,10S,13S,14R)-3-(3-aminopropoxy)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methylideneamino]oxypropyl]guanidine
CID 176524439
3-(3-aminopropoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 75600429

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
The IUPAC name of (3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol (CID 10501426) is (3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol.
What is the SMILES notation for (3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
The canonical SMILES for (3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol is C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/C=N/OCCCN)CC[C@]12O.
What is the InChIKey of (3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
The InChIKey is JUXAUMSSWUKZQG-UATAPVCISA-N. The full InChI is InChI=1S/C24H40N2O3/c1-22-10-7-19(27)16-18(22)4-5-21-20(22)8-11-23(2)17(6-12-24(21,23)28)9-14-26-29-15-3-13-25/h9,14,18-21,27-28H,3-8,10-13,15-16,25H2,1-2H3/b17-9+,26-14+/t18-,19+,20+,21-,22+,23-,24+/m1/s1.
What are the key properties of (3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
(3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol has a molecular weight of 404.60 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13R,14S,17E)-17-[(2E)-2-(3-aminopropoxyimino)ethylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 10501426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).