(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol

C29H52N2O3+2 — CID 71459366

IUPAC(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@H]([N+]3(C)CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H]([N+]3(C)CCOCC3)C[C@@H]12
InChIInChI=1S/C29H52N2O3/c1-28-9-7-22(30(3)11-15-33-16-12-30)19-21(28)5-6-23-24(28)8-10-29(2)25(23)20-26(27(29)32)31(4)13-17-34-18-14-31/h21-27,32H,5-20H2,1-4H3/q+2/t21-,22-,23+,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyJMWFMMMTUGBVDU-INNIVPSYSA-N
MW476.75 g/mol
LogP3.69
Rot. Bonds2

About (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol

(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 71459366) has the molecular formula C29H52N2O3+2 and a molecular weight of 476.75 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID71459366
Molecular FormulaC29H52N2O3+2
Molecular Weight476.75 g/mol
Exact Mass476.40
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@H]([N+]3(C)CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H]([N+]3(C)CCOCC3)C[C@@H]12
InChIInChI=1S/C29H52N2O3/c1-28-9-7-22(30(3)11-15-33-16-12-30)19-21(28)5-6-23-24(28)8-10-29(2)25(23)20-26(27(29)32)31(4)13-17-34-18-14-31/h21-27,32H,5-20H2,1-4H3/q+2/t21-,22-,23+,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyJMWFMMMTUGBVDU-INNIVPSYSA-N
XLogP3.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.75
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol diiodide
CID 71459365
[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide
CID 71457493
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,16-bis(1-methylpyrrolidin-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
CID 24845534
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol iodide
CID 21122737
[(2S,3S,5S,10S,13S,16S,17R)-17-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-3-yl] acetate
CID 18637375
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-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 70422543
[(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-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 dibromide
CID 10327299
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10881337
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-16-morpholin-4-yl-3-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 71506476

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 71459366) is (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@H]([N+]3(C)CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H]([N+]3(C)CCOCC3)C[C@@H]12.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is JMWFMMMTUGBVDU-INNIVPSYSA-N. The full InChI is InChI=1S/C29H52N2O3/c1-28-9-7-22(30(3)11-15-33-16-12-30)19-21(28)5-6-23-24(28)8-10-29(2)25(23)20-26(27(29)32)31(4)13-17-34-18-14-31/h21-27,32H,5-20H2,1-4H3/q+2/t21-,22-,23+,24-,25-,26-,27-,28-,29-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 476.75 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 71459366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).