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

C29H46O6 — CID 70076439

IUPAC(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
SMILESC[C@]12CC[C@H](OCCCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](OCCCO)(c3ccoc3)CC[C@]12O
InChIInChI=1S/C29H46O6/c1-26-10-7-23(34-16-3-14-30)19-21(26)5-6-25-24(26)8-11-27(2)28(25,32)12-13-29(27,35-17-4-15-31)22-9-18-33-20-22/h9,18,20-21,23-25,30-32H,3-8,10-17,19H2,1-2H3/t21-,23+,24+,25-,26+,27+,28+,29+/m1/s1
InChIKeyMUVCRFYUSANDRU-RFVSSXCFSA-N
MW490.68 g/mol
LogP4.80
Rot. Bonds9

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

(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol (PubChem CID 70076439) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
PubChem CID70076439
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
SMILESC[C@]12CC[C@H](OCCCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](OCCCO)(c3ccoc3)CC[C@]12O
InChIInChI=1S/C29H46O6/c1-26-10-7-23(34-16-3-14-30)19-21(26)5-6-25-24(26)8-11-27(2)28(25,32)12-13-29(27,35-17-4-15-31)22-9-18-33-20-22/h9,18,20-21,23-25,30-32H,3-8,10-17,19H2,1-2H3/t21-,23+,24+,25-,26+,27+,28+,29+/m1/s1
InChIKeyMUVCRFYUSANDRU-RFVSSXCFSA-N
XLogP4.80
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(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
2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine
CID 25130668
(8R,9R,10S,13S,14R)-3-(2,2-diethoxyethoxy)-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 70072966
(8R,9R,10S,13S,14R)-10,13-dimethyl-17-(4-methylphenyl)-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67680462
(3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-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 67720878
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 70076373
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(2-methoxyphenyl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67680349
2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 67739154
(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
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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?
The IUPAC name of (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol (CID 70076439) is (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol.
What is the SMILES notation for (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?
The canonical SMILES for (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol is C[C@]12CC[C@H](OCCCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](OCCCO)(c3ccoc3)CC[C@]12O.
What is the InChIKey of (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?
The InChIKey is MUVCRFYUSANDRU-RFVSSXCFSA-N. The full InChI is InChI=1S/C29H46O6/c1-26-10-7-23(34-16-3-14-30)19-21(26)5-6-25-24(26)8-11-27(2)28(25,32)12-13-29(27,35-17-4-15-31)22-9-18-33-20-22/h9,18,20-21,23-25,30-32H,3-8,10-17,19H2,1-2H3/t21-,23+,24+,25-,26+,27+,28+,29+/m1/s1.
What are the key properties of (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol has a molecular weight of 490.68 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 70076439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).