(5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

C21H36O — CID 70359564

IUPAC(5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC1(C)CCC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C21H36O/c1-19(2)12-5-6-14-7-8-15-16-9-10-18(22)20(16,3)13-11-17(15)21(14,19)4/h14-18,22H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,21+/m1/s1
InChIKeyRJVDUQNMIQQUHT-PQCYQFCNSA-N
MW304.52 g/mol
LogP5.42
Rot. Bonds

About (5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

(5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70359564) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is (5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID70359564
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name(5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC1(C)CCC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C21H36O/c1-19(2)12-5-6-14-7-8-15-16-9-10-18(22)20(16,3)13-11-17(15)21(14,19)4/h14-18,22H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,21+/m1/s1
InChIKeyRJVDUQNMIQQUHT-PQCYQFCNSA-N
XLogP5.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
(4R,5R,8R,9S,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-4,17-diol
CID 15765637
(3S,5S,8S,9R,10S,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900061
(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,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,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
(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
(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
(1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol
CID 122361348
(3R,5R,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 99574477

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 70359564) is (5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is CC1(C)CCC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of (5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is RJVDUQNMIQQUHT-PQCYQFCNSA-N. The full InChI is InChI=1S/C21H36O/c1-19(2)12-5-6-14-7-8-15-16-9-10-18(22)20(16,3)13-11-17(15)21(14,19)4/h14-18,22H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,21+/m1/s1.
What are the key properties of (5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 304.52 g/mol, XLogP of 5.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13S,14S,17S)-1,1,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70359564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).