3-[(5S,10S,13R,14S,17R)-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

C23H34O3 — CID 70996221

IUPAC3-[(5S,10S,13R,14S,17R)-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
SMILESC[C@]12CCCC[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C23H34O3/c1-21-10-4-3-5-16(21)6-7-19-18(21)8-11-22(2)17(9-12-23(19,22)25)15-13-20(24)26-14-15/h13,16-19,25H,3-12,14H2,1-2H3/t16-,17+,18?,19?,21-,22+,23-/m0/s1
InChIKeyITRLYOYEKVDKEE-ZBRDNBENSA-N
MW358.52 g/mol
LogP4.63
Rot. Bonds1

About 3-[(5S,10S,13R,14S,17R)-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

3-[(5S,10S,13R,14S,17R)-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 (PubChem CID 70996221) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 3-[(5S,10S,13R,14S,17R)-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.

Molecular Properties

Compound Name3-[(5S,10S,13R,14S,17R)-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
PubChem CID70996221
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name3-[(5S,10S,13R,14S,17R)-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
SMILESC[C@]12CCCC[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C23H34O3/c1-21-10-4-3-5-16(21)6-7-19-18(21)8-11-22(2)17(9-12-23(19,22)25)15-13-20(24)26-14-15/h13,16-19,25H,3-12,14H2,1-2H3/t16-,17+,18?,19?,21-,22+,23-/m0/s1
InChIKeyITRLYOYEKVDKEE-ZBRDNBENSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(5S,10S,13R,14S,17R)-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 with MolForge

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Related Compounds

3-[(3S,10S,13R,14S)-3,14-dihydroxy-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 5315154
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 118872480
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamic acid
CID 90009700
[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 40571880
[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 27490741
3-[(3S,5R,10S,13R,14S,17R)-3-(3-aminopropylsulfanyl)-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 10433763
3-[(3R,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-3-(oxiran-2-ylmethyl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 90674511
3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan
CID 163140969
[(3S,5S,8R,9S,10S,13R,14R,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 129448527
[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 129448526
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
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopyrrolidin-1-yl)-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 118872511

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,10S,13R,14S,17R)-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?
The IUPAC name of 3-[(5S,10S,13R,14S,17R)-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 70996221) is 3-[(5S,10S,13R,14S,17R)-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.
What is the SMILES notation for 3-[(5S,10S,13R,14S,17R)-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?
The canonical SMILES for 3-[(5S,10S,13R,14S,17R)-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 is C[C@]12CCCC[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O.
What is the InChIKey of 3-[(5S,10S,13R,14S,17R)-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?
The InChIKey is ITRLYOYEKVDKEE-ZBRDNBENSA-N. The full InChI is InChI=1S/C23H34O3/c1-21-10-4-3-5-16(21)6-7-19-18(21)8-11-22(2)17(9-12-23(19,22)25)15-13-20(24)26-14-15/h13,16-19,25H,3-12,14H2,1-2H3/t16-,17+,18?,19?,21-,22+,23-/m0/s1.
What are the key properties of 3-[(5S,10S,13R,14S,17R)-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?
3-[(5S,10S,13R,14S,17R)-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 has a molecular weight of 358.52 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S,10S,13R,14S,17R)-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 is sourced from PubChem (CID 70996221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).