(4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide

C26H45NO3 — CID 169312924

IUPAC(4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide
SMILESC[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H45NO3/c1-16(6-9-24(30)27(4)5)19-7-8-20-18-15-23(29)22-14-17(28)10-12-26(22,3)21(18)11-13-25(19,20)2/h16-23,28-29H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22-,23-,25-,26-/m1/s1
InChIKeyNZRFOYFNLANZCQ-PZVCFAKLSA-N
MW419.65 g/mol
LogP4.48
Rot. Bonds4

About (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide

(4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide (PubChem CID 169312924) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide
PubChem CID169312924
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name(4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide
SMILESC[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H45NO3/c1-16(6-9-24(30)27(4)5)19-7-8-20-18-15-23(29)22-14-17(28)10-12-26(22,3)21(18)11-13-25(19,20)2/h16-23,28-29H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22-,23-,25-,26-/m1/s1
InChIKeyNZRFOYFNLANZCQ-PZVCFAKLSA-N
XLogP4.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.65
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide with MolForge

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Related Compounds

(4R)-4-[(3R,5R,6S,8S,9R,10R,13R,14R,17R)-3,6-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]pentanoic acid
CID 42552774
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,17R)-3,6-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]pentanoic acid
CID 143500829
(4S)-4-[(3R,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid
CID 11036620
(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid
CID 175255480
4-[(5R,10R,13R)-3,6-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]pentanoic acid
CID 5318383
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14R,17S)-3,6-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]pentanoic acid
CID 125124363
sodium (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoate
CID 53391078
sodium 4-[(10R,13R)-3,6-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]pentanoate
CID 146156312
methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-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]pentanoate
CID 11897851
(6R)-6-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-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]heptanoic acid
CID 118701772
(3R,6S,9S,14S)-10,13-dimethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 145050975
4-[(3R,5R,6S)-3,6-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-(fluoromethyl)pentanamide
CID 10202557

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide?
The IUPAC name of (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide (CID 169312924) is (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide.
What is the SMILES notation for (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide?
The canonical SMILES for (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide is C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide?
The InChIKey is NZRFOYFNLANZCQ-PZVCFAKLSA-N. The full InChI is InChI=1S/C26H45NO3/c1-16(6-9-24(30)27(4)5)19-7-8-20-18-15-23(29)22-14-17(28)10-12-26(22,3)21(18)11-13-25(19,20)2/h16-23,28-29H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22-,23-,25-,26-/m1/s1.
What are the key properties of (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide?
(4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide has a molecular weight of 419.65 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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,N-dimethylpentanamide is sourced from PubChem (CID 169312924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).