[(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate

C36H54N2O4 — CID 122596583

IUPAC[(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCOC(=O)NCCc4c[nH]c5ccccc45)C3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C36H54N2O4/c1-5-25-30-20-24(39)12-16-36(30,4)29-13-17-35(3)27(10-11-28(35)32(29)33(25)40)22(2)15-19-42-34(41)37-18-14-23-21-38-31-9-7-6-8-26(23)31/h6-9,21-22,24-25,27-30,32-33,38-40H,5,10-20H2,1-4H3,(H,37,41)/t22-,24-,25-,27-,28+,29+,30+,32+,33-,35?,36+/m1/s1
InChIKeyZJKBJIZCGQKUQN-KUWOHVAMSA-N
MW578.84 g/mol
LogP7.09
Rot. Bonds8

About [(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate

[(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 122596583) has the molecular formula C36H54N2O4 and a molecular weight of 578.84 g/mol. Its IUPAC name is [(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Name[(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID122596583
Molecular FormulaC36H54N2O4
Molecular Weight578.84 g/mol
Exact Mass578.41
IUPAC Name[(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCOC(=O)NCCc4c[nH]c5ccccc45)C3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C36H54N2O4/c1-5-25-30-20-24(39)12-16-36(30,4)29-13-17-35(3)27(10-11-28(35)32(29)33(25)40)22(2)15-19-42-34(41)37-18-14-23-21-38-31-9-7-6-8-26(23)31/h6-9,21-22,24-25,27-30,32-33,38-40H,5,10-20H2,1-4H3,(H,37,41)/t22-,24-,25-,27-,28+,29+,30+,32+,33-,35?,36+/m1/s1
InChIKeyZJKBJIZCGQKUQN-KUWOHVAMSA-N
XLogP7.09
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate with MolForge

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Related Compounds

[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 122593124
[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(2-pyridin-2-ylethyl)carbamate
CID 145164952
methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate
CID 145165056
(4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-(1H-indol-3-yl)ethyl]pentanamide
CID 133141954
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 3-phenylpropanoate
CID 146685153
[(3R)-3-[(3R,6R,7R,8R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] carbamate
CID 122596527
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(4-tert-butylphenyl)carbamate
CID 122593117
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3-morpholin-4-ylpropyl)carbamate
CID 122593146
[(3R)-3-[(3R,6R,7R,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(2-hydroxycyclopentyl)carbamate
CID 122596698
[(3R)-3-[(3R,5S,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(2-hydroxycyclopentyl)carbamate
CID 122596485
methyl (2S)-2-[[(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]-3-methylbutanoate
CID 122596547
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-pyridin-4-ylsulfonylcarbamate
CID 122592903

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate (CID 122596583) is [(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate is CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCOC(=O)NCCc4c[nH]c5ccccc45)C3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is ZJKBJIZCGQKUQN-KUWOHVAMSA-N. The full InChI is InChI=1S/C36H54N2O4/c1-5-25-30-20-24(39)12-16-36(30,4)29-13-17-35(3)27(10-11-28(35)32(29)33(25)40)22(2)15-19-42-34(41)37-18-14-23-21-38-31-9-7-6-8-26(23)31/h6-9,21-22,24-25,27-30,32-33,38-40H,5,10-20H2,1-4H3,(H,37,41)/t22-,24-,25-,27-,28+,29+,30+,32+,33-,35?,36+/m1/s1.
What are the key properties of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate?
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 578.84 g/mol, XLogP of 7.09, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 122596583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).