(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

C24H42INO — CID 21122737

IUPAC(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
SMILESC[C@]12CC[C@H]([N+]3(C)CCCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.[I-]
InChIInChI=1S/C24H42NO.HI/c1-23-12-10-18(25(3)14-4-5-15-25)16-17(23)6-7-19-20-8-9-22(26)24(20,2)13-11-21(19)23;/h17-22,26H,4-16H2,1-3H3;1H/q+1;/p-1/t17-,18-,19-,20-,21-,22-,23-,24-;/m0./s1
InChIKeyXDYANORGAUIFLP-DBUGVKGCSA-M
MW487.51 g/mol
LogP2.00
Rot. Bonds1

About (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

(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 (PubChem CID 21122737) has the molecular formula C24H42INO and a molecular weight of 487.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21122737
Molecular FormulaC24H42INO
Molecular Weight487.51 g/mol
Exact Mass487.23
IUPAC Name(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
SMILESC[C@]12CC[C@H]([N+]3(C)CCCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.[I-]
InChIInChI=1S/C24H42NO.HI/c1-23-12-10-18(25(3)14-4-5-15-25)16-17(23)6-7-19-20-8-9-22(26)24(20,2)13-11-21(19)23;/h17-22,26H,4-16H2,1-3H3;1H/q+1;/p-1/t17-,18-,19-,20-,21-,22-,23-,24-;/m0./s1
InChIKeyXDYANORGAUIFLP-DBUGVKGCSA-M
XLogP2.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
(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
(3R,5R,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 99574477
(3S,5S,8S,9R,10S,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900061
(5S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 117066476
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]([N+]3(C)CCCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.[I-].
What is the InChIKey of (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?
The InChIKey is XDYANORGAUIFLP-DBUGVKGCSA-M. The full InChI is InChI=1S/C24H42NO.HI/c1-23-12-10-18(25(3)14-4-5-15-25)16-17(23)6-7-19-20-8-9-22(26)24(20,2)13-11-21(19)23;/h17-22,26H,4-16H2,1-3H3;1H/q+1;/p-1/t17-,18-,19-,20-,21-,22-,23-,24-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 487.51 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21122737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).