(8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol

C20H35NO2 — CID 70592517

IUPAC(8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol
SMILESCNC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]2(C)CC1O
InChIInChI=1S/C20H35NO2/c1-19-9-8-15-13(14(19)6-7-18(19)23)5-4-12-10-16(21-3)17(22)11-20(12,15)2/h12-18,21-23H,4-11H2,1-3H3/t12?,13-,14-,15+,16?,17?,18?,19-,20-/m0/s1
InChIKeyDNFYBMKXTXNZQB-NZQWXWGPSA-N
MW321.50 g/mol
LogP2.95
Rot. Bonds1

About (8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol

(8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol (PubChem CID 70592517) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol
PubChem CID70592517
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Name(8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol
SMILESCNC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]2(C)CC1O
InChIInChI=1S/C20H35NO2/c1-19-9-8-15-13(14(19)6-7-18(19)23)5-4-12-10-16(21-3)17(22)11-20(12,15)2/h12-18,21-23H,4-11H2,1-3H3/t12?,13-,14-,15+,16?,17?,18?,19-,20-/m0/s1
InChIKeyDNFYBMKXTXNZQB-NZQWXWGPSA-N
XLogP2.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol with MolForge

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Related Compounds

1-[(8R,9S,10S,13S,14S,17S)-2-hydroxy-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 70555886
(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(tert-butylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 44576410
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
(1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 124916972
(1S,2S,8R,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 87113709
(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 44576430

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol?
The IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol (CID 70592517) is (8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol?
The canonical SMILES for (8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol is CNC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]2(C)CC1O.
What is the InChIKey of (8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol?
The InChIKey is DNFYBMKXTXNZQB-NZQWXWGPSA-N. The full InChI is InChI=1S/C20H35NO2/c1-19-9-8-15-13(14(19)6-7-18(19)23)5-4-12-10-16(21-3)17(22)11-20(12,15)2/h12-18,21-23H,4-11H2,1-3H3/t12?,13-,14-,15+,16?,17?,18?,19-,20-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol?
(8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol has a molecular weight of 321.50 g/mol, XLogP of 2.95, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol is sourced from PubChem (CID 70592517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).