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

C23H35NO4 — CID 144740672

IUPAC[(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)OC1CC[C@@H]2C1(C)CC[C@]1(O)C3(C)CCC(=O)C=C3CCC21N
InChIInChI=1S/C23H35NO4/c1-4-5-19(26)28-18-7-6-17-20(18,2)12-13-23(27)21(3)10-9-16(25)14-15(21)8-11-22(17,23)24/h14,17-18,27H,4-13,24H2,1-3H3/t17-,18?,20?,21?,22?,23+/m1/s1
InChIKeyCHFORGOJAIWLJO-DZETXDDLSA-N
MW389.54 g/mol
LogP3.43
Rot. Bonds3

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

[(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 144740672) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is [(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID144740672
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name[(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)OC1CC[C@@H]2C1(C)CC[C@]1(O)C3(C)CCC(=O)C=C3CCC21N
InChIInChI=1S/C23H35NO4/c1-4-5-19(26)28-18-7-6-17-20(18,2)12-13-23(27)21(3)10-9-16(25)14-15(21)8-11-22(17,23)24/h14,17-18,27H,4-13,24H2,1-3H3/t17-,18?,20?,21?,22?,23+/m1/s1
InChIKeyCHFORGOJAIWLJO-DZETXDDLSA-N
XLogP3.43
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) butanoate
CID 166888663
[(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 168849518
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate
CID 124920004
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate
CID 145026261
[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
CID 167130991
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) heptanoate
CID 5409
[(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 170749952
4-[[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 11872512
4-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 7076010
4-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124867314
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219

Frequently Asked Questions

What is the IUPAC name of [(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate (CID 144740672) is [(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)OC1CC[C@@H]2C1(C)CC[C@]1(O)C3(C)CCC(=O)C=C3CCC21N.
What is the InChIKey of [(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is CHFORGOJAIWLJO-DZETXDDLSA-N. The full InChI is InChI=1S/C23H35NO4/c1-4-5-19(26)28-18-7-6-17-20(18,2)12-13-23(27)21(3)10-9-16(25)14-15(21)8-11-22(17,23)24/h14,17-18,27H,4-13,24H2,1-3H3/t17-,18?,20?,21?,22?,23+/m1/s1.
What are the key properties of [(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
[(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 389.54 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 144740672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).