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

C26H41NO5 — CID 138510167

IUPAC(13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(NCC1CCCO1)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CC[C@]12C
InChIInChI=1S/C26H41NO5/c1-15(27-14-16-5-4-10-32-16)17-7-9-26(31)19-11-21(28)20-12-22(29)23(30)13-24(20,2)18(19)6-8-25(17,26)3/h11,15-18,20,22-23,27,29-31H,4-10,12-14H2,1-3H3/t15?,16?,17?,18?,20?,22?,23?,24?,25-,26-/m1/s1
InChIKeyXTOQDDCEZSAMEC-GPLQKYBXSA-N
MW447.62 g/mol
LogP2.35
Rot. Bonds4

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

(13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 138510167) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is (13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID138510167
Molecular FormulaC26H41NO5
Molecular Weight447.62 g/mol
Exact Mass447.30
IUPAC Name(13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(NCC1CCCO1)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CC[C@]12C
InChIInChI=1S/C26H41NO5/c1-15(27-14-16-5-4-10-32-16)17-7-9-26(31)19-11-21(28)20-12-22(29)23(30)13-24(20,2)18(19)6-8-25(17,26)3/h11,15-18,20,22-23,27,29-31H,4-10,12-14H2,1-3H3/t15?,16?,17?,18?,20?,22?,23?,24?,25-,26-/m1/s1
InChIKeyXTOQDDCEZSAMEC-GPLQKYBXSA-N
XLogP2.35
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-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

N-(oxolan-2-ylmethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide
CID 118530029
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 149253468
(2S,3R,5R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162989284
N-(2-methoxyethyl)-N-[1-[(14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]morpholine-4-carboxamide
CID 138511449
(2R,3S,5S,9S,10S,13S,14R,17R)-17-[(2S,3S,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154831714
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,5R,6R)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154496963
N-(2,2-dimethoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide
CID 130306042
(2S,3R,14S)-2,3,14-trihydroxy-17-[(2S)-2-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 118679952
(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 157136871
(2S,3S,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-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 51690439
(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-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 5316997
(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R)-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 10457883

Frequently Asked Questions

What is the IUPAC name of (13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 138510167) is (13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(NCC1CCCO1)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CC[C@]12C.
What is the InChIKey of (13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is XTOQDDCEZSAMEC-GPLQKYBXSA-N. The full InChI is InChI=1S/C26H41NO5/c1-15(27-14-16-5-4-10-32-16)17-7-9-26(31)19-11-21(28)20-12-22(29)23(30)13-24(20,2)18(19)6-8-25(17,26)3/h11,15-18,20,22-23,27,29-31H,4-10,12-14H2,1-3H3/t15?,16?,17?,18?,20?,22?,23?,24?,25-,26-/m1/s1.
What are the key properties of (13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 447.62 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 138510167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).