(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C25H37NO4 — CID 89458780

IUPAC(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CCC1C2=CC[C@@]2(C)C1CC[C@]2(O)C(=O)COCCCCN
InChIInChI=1S/C25H37NO4/c1-23-10-7-18(27)15-17(23)5-6-19-20(23)8-11-24(2)21(19)9-12-25(24,29)22(28)16-30-14-4-3-13-26/h8,15,19,21,29H,3-7,9-14,16,26H2,1-2H3/t19?,21?,23-,24-,25-/m0/s1
InChIKeyNKOIYEKVTWOTTK-JXEAHHCRSA-N
MW415.57 g/mol
LogP3.49
Rot. Bonds7

About (10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 89458780) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID89458780
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CCC1C2=CC[C@@]2(C)C1CC[C@]2(O)C(=O)COCCCCN
InChIInChI=1S/C25H37NO4/c1-23-10-7-18(27)15-17(23)5-6-19-20(23)8-11-24(2)21(19)9-12-25(24,29)22(28)16-30-14-4-3-13-26/h8,15,19,21,29H,3-7,9-14,16,26H2,1-2H3/t19?,21?,23-,24-,25-/m0/s1
InChIKeyNKOIYEKVTWOTTK-JXEAHHCRSA-N
XLogP3.49
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098
[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate
CID 123963536
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271735
[(8S,10S,13S,14S,17S)-17-(2-iodoacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88694563
(8S,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125034741
(8S,10S,13S,14S,17R)-17-[2-[[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]methoxy]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026778
[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate
CID 77430504
(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-6,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88820634
(8S,10S,13S,14S,17R)-17-[2-[4-(1-benzothiophen-2-yl)piperazin-1-yl]acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14307786

Frequently Asked Questions

What is the IUPAC name of (10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 89458780) is (10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CCC1C2=CC[C@@]2(C)C1CC[C@]2(O)C(=O)COCCCCN.
What is the InChIKey of (10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NKOIYEKVTWOTTK-JXEAHHCRSA-N. The full InChI is InChI=1S/C25H37NO4/c1-23-10-7-18(27)15-17(23)5-6-19-20(23)8-11-24(2)21(19)9-12-25(24,29)22(28)16-30-14-4-3-13-26/h8,15,19,21,29H,3-7,9-14,16,26H2,1-2H3/t19?,21?,23-,24-,25-/m0/s1.
What are the key properties of (10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 415.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 89458780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).