2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide

C23H33NO3 — CID 163694097

IUPAC2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide
SMILESCCCNC(=O)CC1CC2C3CCc4cc(O)ccc4C3CC[C@]2(C)C1O
InChIInChI=1S/C23H33NO3/c1-3-10-24-21(26)13-15-12-20-19-6-4-14-11-16(25)5-7-17(14)18(19)8-9-23(20,2)22(15)27/h5,7,11,15,18-20,22,25,27H,3-4,6,8-10,12-13H2,1-2H3,(H,24,26)/t15?,18?,19?,20?,22?,23-/m0/s1
InChIKeyJVLMFYDSZZILNY-WECWEXGJSA-N
MW371.52 g/mol
LogP3.75
Rot. Bonds4

About 2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide

2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide (PubChem CID 163694097) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide
PubChem CID163694097
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide
SMILESCCCNC(=O)CC1CC2C3CCc4cc(O)ccc4C3CC[C@]2(C)C1O
InChIInChI=1S/C23H33NO3/c1-3-10-24-21(26)13-15-12-20-19-6-4-14-11-16(25)5-7-17(14)18(19)8-9-23(20,2)22(15)27/h5,7,11,15,18-20,22,25,27H,3-4,6,8-10,12-13H2,1-2H3,(H,24,26)/t15?,18?,19?,20?,22?,23-/m0/s1
InChIKeyJVLMFYDSZZILNY-WECWEXGJSA-N
XLogP3.75
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(8R,9S,13S,14S,16S,17S)-16-decyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 122217156
(8R,9S,13S,14S,16R,17S)-16-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53318182
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
ethyl (E)-4-[(8R,9S,13S,14S,16R,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]but-2-enoate
CID 102298502
16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
13-methyl-16-(pyridin-4-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67348472
(8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10401972
(8R,9S,13S,14S,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679
(8R,9S,13S,14S,16S,17S)-16-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 102318343
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438

Frequently Asked Questions

What is the IUPAC name of 2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide?
The IUPAC name of 2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide (CID 163694097) is 2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide?
The canonical SMILES for 2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide is CCCNC(=O)CC1CC2C3CCc4cc(O)ccc4C3CC[C@]2(C)C1O.
What is the InChIKey of 2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide?
The InChIKey is JVLMFYDSZZILNY-WECWEXGJSA-N. The full InChI is InChI=1S/C23H33NO3/c1-3-10-24-21(26)13-15-12-20-19-6-4-14-11-16(25)5-7-17(14)18(19)8-9-23(20,2)22(15)27/h5,7,11,15,18-20,22,25,27H,3-4,6,8-10,12-13H2,1-2H3,(H,24,26)/t15?,18?,19?,20?,22?,23-/m0/s1.
What are the key properties of 2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide?
2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide has a molecular weight of 371.52 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-N-propylacetamide is sourced from PubChem (CID 163694097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).