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

C25H39NO4 — CID 144963226

IUPAC(14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC12CCC(O)CC1C(=O)C=C1C2CCC2(C)C(CCN3CCC(O)C3)CC[C@@]12O
InChIInChI=1S/C25H39NO4/c1-23-8-4-17(27)13-21(23)22(29)14-20-19(23)5-9-24(2)16(3-10-25(20,24)30)6-11-26-12-7-18(28)15-26/h14,16-19,21,27-28,30H,3-13,15H2,1-2H3/t16?,17?,18?,19?,21?,23?,24?,25-/m1/s1
InChIKeyHTZIJERKUJMYAP-PCJMVYDPSA-N
MW417.59 g/mol
LogP2.68
Rot. Bonds3

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

(14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 144963226) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-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)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID144963226
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC12CCC(O)CC1C(=O)C=C1C2CCC2(C)C(CCN3CCC(O)C3)CC[C@@]12O
InChIInChI=1S/C25H39NO4/c1-23-8-4-17(27)13-21(23)22(29)14-20-19(23)5-9-24(2)16(3-10-25(20,24)30)6-11-26-12-7-18(28)15-26/h14,16-19,21,27-28,30H,3-13,15H2,1-2H3/t16?,17?,18?,19?,21?,23?,24?,25-/m1/s1
InChIKeyHTZIJERKUJMYAP-PCJMVYDPSA-N
XLogP2.68
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-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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Related Compounds

(14S)-3,14-dihydroxy-17-[1-hydroxy-2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138510038
(3R,5S,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102157537
(3S,5R,9R,10R,13R,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 3082501
(3S,5R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162997103
(3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 14017685
(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
(3R,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162998800
(14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 144963272
(13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138509998
(3S,5R,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-1,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 101142457
(3S,10R,13R,14S,17S)-3,14-dihydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11973560
(14S)-2,14-dihydroxy-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 144963270

Frequently Asked Questions

What is the IUPAC name of (14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-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)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 144963226) is (14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-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)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-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)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC12CCC(O)CC1C(=O)C=C1C2CCC2(C)C(CCN3CCC(O)C3)CC[C@@]12O.
What is the InChIKey of (14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is HTZIJERKUJMYAP-PCJMVYDPSA-N. The full InChI is InChI=1S/C25H39NO4/c1-23-8-4-17(27)13-21(23)22(29)14-20-19(23)5-9-24(2)16(3-10-25(20,24)30)6-11-26-12-7-18(28)15-26/h14,16-19,21,27-28,30H,3-13,15H2,1-2H3/t16?,17?,18?,19?,21?,23?,24?,25-/m1/s1.
What are the key properties of (14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-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 417.59 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-3,14-dihydroxy-17-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-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 144963226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).