(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one

C27H37NO2 — CID 118858306

IUPAC(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESC[C@]12CC[C@H](O)C[C@]1(C)C(=O)C[C@@H]1[C@]2(C)CC[C@]2(C)C(c3cccnc3)=CC[C@@]12C
InChIInChI=1S/C27H37NO2/c1-23-12-13-25(3)21(15-22(30)26(4)16-19(29)8-11-27(25,26)5)24(23,2)10-9-20(23)18-7-6-14-28-17-18/h6-7,9,14,17,19,21,29H,8,10-13,15-16H2,1-5H3/t19-,21-,23+,24-,25-,26+,27+/m0/s1
InChIKeyLXXNDJUYGOLSJW-BISPFIJZSA-N
MW407.60 g/mol
LogP5.83
Rot. Bonds1

About (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one

(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 118858306) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID118858306
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESC[C@]12CC[C@H](O)C[C@]1(C)C(=O)C[C@@H]1[C@]2(C)CC[C@]2(C)C(c3cccnc3)=CC[C@@]12C
InChIInChI=1S/C27H37NO2/c1-23-12-13-25(3)21(15-22(30)26(4)16-19(29)8-11-27(25,26)5)24(23,2)10-9-20(23)18-7-6-14-28-17-18/h6-7,9,14,17,19,21,29H,8,10-13,15-16H2,1-5H3/t19-,21-,23+,24-,25-,26+,27+/m0/s1
InChIKeyLXXNDJUYGOLSJW-BISPFIJZSA-N
XLogP5.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one (CID 118858306) is (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one is C[C@]12CC[C@H](O)C[C@]1(C)C(=O)C[C@@H]1[C@]2(C)CC[C@]2(C)C(c3cccnc3)=CC[C@@]12C.
What is the InChIKey of (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is LXXNDJUYGOLSJW-BISPFIJZSA-N. The full InChI is InChI=1S/C27H37NO2/c1-23-12-13-25(3)21(15-22(30)26(4)16-19(29)8-11-27(25,26)5)24(23,2)10-9-20(23)18-7-6-14-28-17-18/h6-7,9,14,17,19,21,29H,8,10-13,15-16H2,1-5H3/t19-,21-,23+,24-,25-,26+,27+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one?
(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 407.60 g/mol, XLogP of 5.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-5,9,10,13,14-pentamethyl-17-pyridin-3-yl-2,3,4,7,8,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 118858306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).