(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

C29H49N2O3+ — CID 58589576

IUPAC(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
SMILESC=CC[N+]1([C@H]2CC3C4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)C4CC[C@]3(O)C2)CCCC1
InChIInChI=1S/C29H49N2O3/c1-3-12-31(13-4-5-14-31)22-18-25-23-7-6-21-17-27(32)26(30-10-15-34-16-11-30)20-28(21,2)24(23)8-9-29(25,33)19-22/h3,21-27,32-33H,1,4-20H2,2H3/q+1/t21-,22-,23?,24?,25?,26-,27-,28-,29-/m0/s1
InChIKeyUCLDPLWCAVQKRZ-KAKDDJBBSA-N
MW473.72 g/mol
LogP3.59
Rot. Bonds4

About (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

(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 (PubChem CID 58589576) has the molecular formula C29H49N2O3+ and a molecular weight of 473.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58589576
Molecular FormulaC29H49N2O3+
Molecular Weight473.72 g/mol
Exact Mass473.37
IUPAC Name(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
SMILESC=CC[N+]1([C@H]2CC3C4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)C4CC[C@]3(O)C2)CCCC1
InChIInChI=1S/C29H49N2O3/c1-3-12-31(13-4-5-14-31)22-18-25-23-7-6-21-17-27(32)26(30-10-15-34-16-11-30)20-28(21,2)24(23)8-9-29(25,33)19-22/h3,21-27,32-33H,1,4-20H2,2H3/q+1/t21-,22-,23?,24?,25?,26-,27-,28-,29-/m0/s1
InChIKeyUCLDPLWCAVQKRZ-KAKDDJBBSA-N
XLogP3.59
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.72
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(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
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
[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
[(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
(2S,3S,10S,13S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 56604932
(2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 126968916
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[N+]1([C@H]2CC3C4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)C4CC[C@]3(O)C2)CCCC1.
What is the InChIKey of (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?
The InChIKey is UCLDPLWCAVQKRZ-KAKDDJBBSA-N. The full InChI is InChI=1S/C29H49N2O3/c1-3-12-31(13-4-5-14-31)22-18-25-23-7-6-21-17-27(32)26(30-10-15-34-16-11-30)20-28(21,2)24(23)8-9-29(25,33)19-22/h3,21-27,32-33H,1,4-20H2,2H3/q+1/t21-,22-,23?,24?,25?,26-,27-,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.72 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58589576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).