(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

C30H48NO3+ — CID 70076772

IUPAC(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
SMILESC[C@]12CCC(OCC[N+]3(C)CCCC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccoc3)CC[C@@]12O
InChIInChI=1S/C30H48NO3/c1-28-12-8-24(34-19-17-31(3)15-4-5-16-31)20-23(28)6-7-27-26(28)9-13-29(2)25(10-14-30(27,29)32)22-11-18-33-21-22/h11,18,21,23-27,32H,4-10,12-17,19-20H2,1-3H3/q+1/t23?,24?,25?,26-,27-,28+,29-,30-/m1/s1
InChIKeyYZIHVHWLCQRVIV-WFWUEMHVSA-N
MW470.72 g/mol
LogP6.15
Rot. Bonds5

About (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

(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 (PubChem CID 70076772) has the molecular formula C30H48NO3+ and a molecular weight of 470.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70076772
Molecular FormulaC30H48NO3+
Molecular Weight470.72 g/mol
Exact Mass470.36
IUPAC Name(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
SMILESC[C@]12CCC(OCC[N+]3(C)CCCC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccoc3)CC[C@@]12O
InChIInChI=1S/C30H48NO3/c1-28-12-8-24(34-19-17-31(3)15-4-5-16-31)20-23(28)6-7-27-26(28)9-13-29(2)25(10-14-30(27,29)32)22-11-18-33-21-22/h11,18,21,23-27,32H,4-10,12-17,19-20H2,1-3H3/q+1/t23?,24?,25?,26-,27-,28+,29-,30-/m1/s1
InChIKeyYZIHVHWLCQRVIV-WFWUEMHVSA-N
XLogP6.15
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70046049
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,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 70047260
(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
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopropoxy)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70092552
ethyl [(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]oxymethyl carbonate
CID 58392949
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
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 25133713
(3S,5R,8R,9S,10S,13S,14S,17S)-3-(3-aminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 22868533

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(OCC[N+]3(C)CCCC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccoc3)CC[C@@]12O.
What is the InChIKey of (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?
The InChIKey is YZIHVHWLCQRVIV-WFWUEMHVSA-N. The full InChI is InChI=1S/C30H48NO3/c1-28-12-8-24(34-19-17-31(3)15-4-5-16-31)20-23(28)6-7-27-26(28)9-13-29(2)25(10-14-30(27,29)32)22-11-18-33-21-22/h11,18,21,23-27,32H,4-10,12-17,19-20H2,1-3H3/q+1/t23?,24?,25?,26-,27-,28+,29-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.72 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70076772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).