(10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C22H35NO2 — CID 51055752

IUPAC(10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCN(C)CC1CC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]2(C)C1=O
InChIInChI=1S/C22H35NO2/c1-21-9-7-16(24)12-15(21)5-6-17-18(21)8-10-22(2)19(17)11-14(20(22)25)13-23(3)4/h5,14,16-19,24H,6-13H2,1-4H3/t14?,16?,17?,18?,19?,21-,22-/m0/s1
InChIKeyJZXWQNLDFVFNTR-RIABSIMKSA-N
MW345.53 g/mol
LogP3.67
Rot. Bonds2

About (10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 51055752) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID51055752
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name(10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCN(C)CC1CC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]2(C)C1=O
InChIInChI=1S/C22H35NO2/c1-21-9-7-16(24)12-15(21)5-6-17-18(21)8-10-22(2)19(17)11-14(20(22)25)13-23(3)4/h5,14,16-19,24H,6-13H2,1-4H3/t14?,16?,17?,18?,19?,21-,22-/m0/s1
InChIKeyJZXWQNLDFVFNTR-RIABSIMKSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,8R,9S,10R,13S,14S,16S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 99575431
(3S,8S,9S,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 162918626
(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one
CID 141110169
2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid
CID 23258116
(3S,8R,9S,10R,13S,14S,16S)-3-hydroxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11071118
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,9S,13S,14S,17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 145498725
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(3S,10R,13S,16R)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 91453969
(3S,8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 118453840
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one
CID 99566674

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 51055752) is (10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CN(C)CC1CC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]2(C)C1=O.
What is the InChIKey of (10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is JZXWQNLDFVFNTR-RIABSIMKSA-N. The full InChI is InChI=1S/C22H35NO2/c1-21-9-7-16(24)12-15(21)5-6-17-18(21)8-10-22(2)19(17)11-14(20(22)25)13-23(3)4/h5,14,16-19,24H,6-13H2,1-4H3/t14?,16?,17?,18?,19?,21-,22-/m0/s1.
What are the key properties of (10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 345.53 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 51055752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).