[(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate

C32H53N2O4+ — CID 66524521

IUPAC[(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate
SMILESC=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)C[C@]5(C)C4(OC(C)=O)CC[C@]3(C)C2)CCCC1
InChIInChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)25-20-27-26-9-8-24-19-29(36)28(33-12-17-37-18-13-33)22-31(24,4)32(26,38-23(2)35)11-10-30(27,3)21-25/h5,24-29,36H,1,6-22H2,2-4H3/q+1/t24?,25?,26?,27?,28?,29?,30-,31+,32?/m1/s1
InChIKeyIOJWVSYRNKCBQD-SXELYZAHSA-N
MW529.79 g/mol
LogP4.55
Rot. Bonds5

About [(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate

[(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate (PubChem CID 66524521) has the molecular formula C32H53N2O4+ and a molecular weight of 529.79 g/mol. Its IUPAC name is [(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate
PubChem CID66524521
Molecular FormulaC32H53N2O4+
Molecular Weight529.79 g/mol
Exact Mass529.40
IUPAC Name[(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate
SMILESC=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)C[C@]5(C)C4(OC(C)=O)CC[C@]3(C)C2)CCCC1
InChIInChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)25-20-27-26-9-8-24-19-29(36)28(33-12-17-37-18-13-33)22-31(24,4)32(26,38-23(2)35)11-10-30(27,3)21-25/h5,24-29,36H,1,6-22H2,2-4H3/q+1/t24?,25?,26?,27?,28?,29?,30-,31+,32?/m1/s1
InChIKeyIOJWVSYRNKCBQD-SXELYZAHSA-N
XLogP4.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.79
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate with MolForge

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Related Compounds

(2S,3S,5S,10S,13S,16S)-10-methyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,13-diol
CID 58589576
[(10S,13S)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129317856
[(2S,3S,5R,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide
CID 68865827
(2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 164938762
(10S,13S)-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol bromide
CID 171035860
[3-hydroxy-10,13-dimethyl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 76583975
[(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide
CID 173398602
[(3S)-3-hydroxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10075260
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-methylazepan-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70398204
carbon dioxide;prop-1-ene;(2S,10S,13S,16S,17R)-10,13,17-trimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bromide
CID 164947305
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide
CID 169446204
[(8R,9R,10S,13S,14S)-17-acetyloxy-16-[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide
CID 67897879

Frequently Asked Questions

What is the IUPAC name of [(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate?
The IUPAC name of [(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate (CID 66524521) is [(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate.
What is the SMILES notation for [(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate?
The canonical SMILES for [(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate is C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)C[C@]5(C)C4(OC(C)=O)CC[C@]3(C)C2)CCCC1.
What is the InChIKey of [(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate?
The InChIKey is IOJWVSYRNKCBQD-SXELYZAHSA-N. The full InChI is InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)25-20-27-26-9-8-24-19-29(36)28(33-12-17-37-18-13-33)22-31(24,4)32(26,38-23(2)35)11-10-30(27,3)21-25/h5,24-29,36H,1,6-22H2,2-4H3/q+1/t24?,25?,26?,27?,28?,29?,30-,31+,32?/m1/s1.
What are the key properties of [(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate?
[(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate has a molecular weight of 529.79 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,13R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl] acetate is sourced from PubChem (CID 66524521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).