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

C28H49NO2 — CID 5469250

IUPAC(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCCN1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H49NO2/c1-20(5-4-14-29-15-17-31-18-16-29)24-8-9-25-23-7-6-21-19-22(30)10-12-27(21,2)26(23)11-13-28(24,25)3/h20-26,30H,4-19H2,1-3H3/t20-,21-,22-,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeyYVMYFPZGSASPIC-IOIYRQMXSA-N
MW431.71 g/mol
LogP5.75
Rot. Bonds5

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

(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 5469250) has the molecular formula C28H49NO2 and a molecular weight of 431.71 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID5469250
Molecular FormulaC28H49NO2
Molecular Weight431.71 g/mol
Exact Mass431.38
IUPAC Name(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCCN1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H49NO2/c1-20(5-4-14-29-15-17-31-18-16-29)24-8-9-25-23-7-6-21-19-22(30)10-12-27(21,2)26(23)11-13-28(24,25)3/h20-26,30H,4-19H2,1-3H3/t20-,21-,22-,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeyYVMYFPZGSASPIC-IOIYRQMXSA-N
XLogP5.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-morpholin-4-ylethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71159249
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029275
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 4530977
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447
(3R,5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45044206
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,5S,10S,13R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424997
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethoxyethane;oxirane
CID 87689015
(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176746853

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 5469250) is (3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CCCN1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is YVMYFPZGSASPIC-IOIYRQMXSA-N. The full InChI is InChI=1S/C28H49NO2/c1-20(5-4-14-29-15-17-31-18-16-29)24-8-9-25-23-7-6-21-19-22(30)10-12-27(21,2)26(23)11-13-28(24,25)3/h20-26,30H,4-19H2,1-3H3/t20-,21-,22-,23+,24-,25+,26+,27+,28-/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 431.71 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-morpholin-4-ylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 5469250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).