(E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

C33H44N2O3 — CID 135302356

IUPAC(E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
SMILESCC1(C2CCC3C4CCC5=C/C(=N/OCCc6cc7ccccc7[nH]6)CC[C@]5(C)C4CC[C@@]32C)OCCO1
InChIInChI=1S/C33H44N2O3/c1-31-15-12-25(35-38-17-14-24-20-22-6-4-5-7-29(22)34-24)21-23(31)8-9-26-27-10-11-30(33(3)36-18-19-37-33)32(27,2)16-13-28(26)31/h4-7,20-21,26-28,30,34H,8-19H2,1-3H3/b35-25+/t26?,27?,28?,30?,31-,32-/m0/s1
InChIKeyJJNQBEYVEOLEPD-OWBDHWJMSA-N
MW516.73 g/mol
LogP7.43
Rot. Bonds5

About (E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine

(E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine (PubChem CID 135302356) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is (E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine.

Molecular Properties

Compound Name(E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
PubChem CID135302356
Molecular FormulaC33H44N2O3
Molecular Weight516.73 g/mol
Exact Mass516.34
IUPAC Name(E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
SMILESCC1(C2CCC3C4CCC5=C/C(=N/OCCc6cc7ccccc7[nH]6)CC[C@]5(C)C4CC[C@@]32C)OCCO1
InChIInChI=1S/C33H44N2O3/c1-31-15-12-25(35-38-17-14-24-20-22-6-4-5-7-29(22)34-24)21-23(31)8-9-26-27-10-11-30(33(3)36-18-19-37-33)32(27,2)16-13-28(26)31/h4-7,20-21,26-28,30,34H,8-19H2,1-3H3/b35-25+/t26?,27?,28?,30?,31-,32-/m0/s1
InChIKeyJJNQBEYVEOLEPD-OWBDHWJMSA-N
XLogP7.43
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine with MolForge

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Related Compounds

(NE)-N-[(10R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 143857905
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976941
(9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 88898217
(2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
CID 163071731
(10R,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123865195
(3E,10R,13S)-3-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898410
methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate
CID 163070975
methyl 3-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoate
CID 10960993
2-[[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 170836443
methyl (2R)-2-[[2-[(E)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 97046373
(2R)-2-[[2-[[(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 124905771
10,13-dimethyl-3-[2-(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 123413680

Frequently Asked Questions

What is the IUPAC name of (E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?
The IUPAC name of (E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine (CID 135302356) is (E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine.
What is the SMILES notation for (E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?
The canonical SMILES for (E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine is CC1(C2CCC3C4CCC5=C/C(=N/OCCc6cc7ccccc7[nH]6)CC[C@]5(C)C4CC[C@@]32C)OCCO1.
What is the InChIKey of (E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?
The InChIKey is JJNQBEYVEOLEPD-OWBDHWJMSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-31-15-12-25(35-38-17-14-24-20-22-6-4-5-7-29(22)34-24)21-23(31)8-9-26-27-10-11-30(33(3)36-18-19-37-33)32(27,2)16-13-28(26)31/h4-7,20-21,26-28,30,34H,8-19H2,1-3H3/b35-25+/t26?,27?,28?,30?,31-,32-/m0/s1.
What are the key properties of (E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine?
(E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine has a molecular weight of 516.73 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,10R,13S)-N-[2-(1H-indol-2-yl)ethoxy]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 135302356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).