1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C23H37NO3 — CID 70182643

IUPAC1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(OC(C)N)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H37NO3/c1-14(25)23(26)12-9-20-18-6-5-16-13-17(27-15(2)24)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,15,17-20,26H,5-12,24H2,1-4H3/t15?,17?,18-,19+,20+,21+,22+,23+/m1/s1
InChIKeyATFPWZOEIVAXSG-VUIDFXAKSA-N
MW375.55 g/mol
LogP3.96
Rot. Bonds3

About 1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 70182643) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is 1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID70182643
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(OC(C)N)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H37NO3/c1-14(25)23(26)12-9-20-18-6-5-16-13-17(27-15(2)24)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,15,17-20,26H,5-12,24H2,1-4H3/t15?,17?,18-,19+,20+,21+,22+,23+/m1/s1
InChIKeyATFPWZOEIVAXSG-VUIDFXAKSA-N
XLogP3.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoic acid
CID 71753245
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
2-[(Z)-[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 172916852
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15291378
2-[[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11873300
[(3R,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
CID 58483127
(10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl) acetate
CID 3780168
2-[[2-[[(10R,13S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 171141012
(17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90780453
methyl 17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 530049
(2R,3R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxybutanoic acid
CID 99641976
2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxybutanoic acid
CID 71753219

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 70182643) is 1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(OC(C)N)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is ATFPWZOEIVAXSG-VUIDFXAKSA-N. The full InChI is InChI=1S/C23H37NO3/c1-14(25)23(26)12-9-20-18-6-5-16-13-17(27-15(2)24)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,15,17-20,26H,5-12,24H2,1-4H3/t15?,17?,18-,19+,20+,21+,22+,23+/m1/s1.
What are the key properties of 1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 375.55 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9S,10R,13S,14S,17R)-3-(1-aminoethoxy)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 70182643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).