(14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C26H39NO6 — CID 138509862

IUPAC(14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC12CC(O)C(O)CC1C(=O)C=C1C2CCC2(C)C(C(=O)CN3CCC(O)CC3)CC[C@@]12O
InChIInChI=1S/C26H39NO6/c1-24-13-22(31)21(30)12-19(24)20(29)11-18-16(24)3-7-25(2)17(4-8-26(18,25)33)23(32)14-27-9-5-15(28)6-10-27/h11,15-17,19,21-22,28,30-31,33H,3-10,12-14H2,1-2H3/t16?,17?,19?,21?,22?,24?,25?,26-/m1/s1
InChIKeyJCULTSGZQOWOPX-INPZKVSZSA-N
MW461.60 g/mol
LogP1.22
Rot. Bonds3

About (14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 138509862) has the molecular formula C26H39NO6 and a molecular weight of 461.60 g/mol. Its IUPAC name is (14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID138509862
Molecular FormulaC26H39NO6
Molecular Weight461.60 g/mol
Exact Mass461.28
IUPAC Name(14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC12CC(O)C(O)CC1C(=O)C=C1C2CCC2(C)C(C(=O)CN3CCC(O)CC3)CC[C@@]12O
InChIInChI=1S/C26H39NO6/c1-24-13-22(31)21(30)12-19(24)20(29)11-18-16(24)3-7-25(2)17(4-8-26(18,25)33)23(32)14-27-9-5-15(28)6-10-27/h11,15-17,19,21-22,28,30-31,33H,3-10,12-14H2,1-2H3/t16?,17?,19?,21?,22?,24?,25?,26-/m1/s1
InChIKeyJCULTSGZQOWOPX-INPZKVSZSA-N
XLogP1.22
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 138509862) is (14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC12CC(O)C(O)CC1C(=O)C=C1C2CCC2(C)C(C(=O)CN3CCC(O)CC3)CC[C@@]12O.
What is the InChIKey of (14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is JCULTSGZQOWOPX-INPZKVSZSA-N. The full InChI is InChI=1S/C26H39NO6/c1-24-13-22(31)21(30)12-19(24)20(29)11-18-16(24)3-7-25(2)17(4-8-26(18,25)33)23(32)14-27-9-5-15(28)6-10-27/h11,15-17,19,21-22,28,30-31,33H,3-10,12-14H2,1-2H3/t16?,17?,19?,21?,22?,24?,25?,26-/m1/s1.
What are the key properties of (14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 461.60 g/mol, XLogP of 1.22, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 138509862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).