(3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol

C29H45NO3 — CID 70048660

IUPAC(3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
SMILESC[C@]12CC[C@@H](OCCN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)CC[C@]12O
InChIInChI=1S/C29H45NO3/c1-27-11-7-23(33-18-16-30-14-3-4-15-30)19-22(27)5-6-26-25(27)8-12-28(2)24(9-13-29(26,28)31)21-10-17-32-20-21/h10,17,20,22-26,31H,3-9,11-16,18-19H2,1-2H3/t22-,23-,24-,25+,26-,27+,28-,29+/m1/s1
InChIKeyTUYDXVYKLFBLML-FLQXAODQSA-N
MW455.68 g/mol
LogP6.00
Rot. Bonds5

About (3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol

(3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol (PubChem CID 70048660) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
PubChem CID70048660
Molecular FormulaC29H45NO3
Molecular Weight455.68 g/mol
Exact Mass455.34
IUPAC Name(3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
SMILESC[C@]12CC[C@@H](OCCN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)CC[C@]12O
InChIInChI=1S/C29H45NO3/c1-27-11-7-23(33-18-16-30-14-3-4-15-30)19-22(27)5-6-26-25(27)8-12-28(2)24(9-13-29(26,28)31)21-10-17-32-20-21/h10,17,20,22-26,31H,3-9,11-16,18-19H2,1-2H3/t22-,23-,24-,25+,26-,27+,28-,29+/m1/s1
InChIKeyTUYDXVYKLFBLML-FLQXAODQSA-N
XLogP6.00
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol with MolForge

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Related Compounds

(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70043520
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70076772
2-[2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine
CID 70075174
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70046049
1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
CID 66697511
(8R,9R,10S,13S,14R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 70073799
(5S,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 67810665
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70044368
(8R,9R,10S,13R,14R)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-3-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70043958
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate
CID 53308212
2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
CID 118872606
5-[14-hydroxy-10,13-dimethyl-3-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 135292366

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The IUPAC name of (3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol (CID 70048660) is (3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol.
What is the SMILES notation for (3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The canonical SMILES for (3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol is C[C@]12CC[C@@H](OCCN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)CC[C@]12O.
What is the InChIKey of (3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The InChIKey is TUYDXVYKLFBLML-FLQXAODQSA-N. The full InChI is InChI=1S/C29H45NO3/c1-27-11-7-23(33-18-16-30-14-3-4-15-30)19-22(27)5-6-26-25(27)8-12-28(2)24(9-13-29(26,28)31)21-10-17-32-20-21/h10,17,20,22-26,31H,3-9,11-16,18-19H2,1-2H3/t22-,23-,24-,25+,26-,27+,28-,29+/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
(3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol has a molecular weight of 455.68 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 70048660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).