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

C40H65NO5 — CID 157104464

IUPACbenzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate
SMILESCCCCCCCCN(CCCC(C)[C@H]1CC[C@H]2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)OCc1ccccc1
InChIInChI=1S/C40H65NO5/c1-5-6-7-8-9-13-22-41(38(45)46-27-29-16-11-10-12-17-29)23-14-15-28(2)32-18-19-33-37-34(26-36(44)40(32,33)4)39(3)21-20-31(42)24-30(39)25-35(37)43/h10-12,16-17,28,30-37,42-44H,5-9,13-15,18-27H2,1-4H3/t28?,30-,31+,32+,33-,34-,35?,36-,37?,39-,40+/m0/s1
InChIKeyCYMIABFKWAWQOU-JKIMCHJGSA-N
MW639.96 g/mol
LogP8.36
Rot. Bonds14

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

benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate (PubChem CID 157104464) has the molecular formula C40H65NO5 and a molecular weight of 639.96 g/mol. Its IUPAC name is benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate
PubChem CID157104464
Molecular FormulaC40H65NO5
Molecular Weight639.96 g/mol
Exact Mass639.49
IUPAC Namebenzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate
SMILESCCCCCCCCN(CCCC(C)[C@H]1CC[C@H]2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)OCc1ccccc1
InChIInChI=1S/C40H65NO5/c1-5-6-7-8-9-13-22-41(38(45)46-27-29-16-11-10-12-17-29)23-14-15-28(2)32-18-19-33-37-34(26-36(44)40(32,33)4)39(3)21-20-31(42)24-30(39)25-35(37)43/h10-12,16-17,28,30-37,42-44H,5-9,13-15,18-27H2,1-4H3/t28?,30-,31+,32+,33-,34-,35?,36-,37?,39-,40+/m0/s1
InChIKeyCYMIABFKWAWQOU-JKIMCHJGSA-N
XLogP8.36
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.96
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

hexadecanamide;(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70111064
hexadecyl 4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 134694597
butyl (2S)-3-phenyl-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate
CID 10952212
benzyl N-dodecyl-N-[4-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate
CID 122644942
(5R)-5-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 57357262
ethyl (6R)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 10322223
ethyl (5R)-5-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 176548849
(3R,10S,12S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 158173224
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 170259735
(3R,5S,8R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 91068348
methyl 3-phenyl-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate
CID 155567511
(2S,6R)-2-methyl-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 52931522

Frequently Asked Questions

What is the IUPAC name of benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate?
The IUPAC name of benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate (CID 157104464) is benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate.
What is the SMILES notation for benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate?
The canonical SMILES for benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate is CCCCCCCCN(CCCC(C)[C@H]1CC[C@H]2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate?
The InChIKey is CYMIABFKWAWQOU-JKIMCHJGSA-N. The full InChI is InChI=1S/C40H65NO5/c1-5-6-7-8-9-13-22-41(38(45)46-27-29-16-11-10-12-17-29)23-14-15-28(2)32-18-19-33-37-34(26-36(44)40(32,33)4)39(3)21-20-31(42)24-30(39)25-35(37)43/h10-12,16-17,28,30-37,42-44H,5-9,13-15,18-27H2,1-4H3/t28?,30-,31+,32+,33-,34-,35?,36-,37?,39-,40+/m0/s1.
What are the key properties of benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate?
benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate has a molecular weight of 639.96 g/mol, XLogP of 8.36, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-octyl-N-[4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate is sourced from PubChem (CID 157104464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).