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

C23H34O7 — CID 145453352

IUPAC3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4(O)CC(O)CC(O)[C@]34CO)C1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C23H34O7/c1-20-5-2-16-17(23(20,29)7-4-15(20)13-8-19(27)30-11-13)3-6-21(28)10-14(25)9-18(26)22(16,21)12-24/h8,14-18,24-26,28-29H,2-7,9-12H2,1H3/t14?,15-,16+,17-,18?,20-,21?,22+,23?/m1/s1
InChIKeyDLBQEAVJXMXQKG-VEARISBXSA-N
MW422.52 g/mol
LogP0.66
Rot. Bonds2

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

3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 145453352) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is 3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID145453352
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4(O)CC(O)CC(O)[C@]34CO)C1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C23H34O7/c1-20-5-2-16-17(23(20,29)7-4-15(20)13-8-19(27)30-11-13)3-6-21(28)10-14(25)9-18(26)22(16,21)12-24/h8,14-18,24-26,28-29H,2-7,9-12H2,1H3/t14?,15-,16+,17-,18?,20-,21?,22+,23?/m1/s1
InChIKeyDLBQEAVJXMXQKG-VEARISBXSA-N
XLogP0.66
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(1R,3S,5S,11R,13R,14S,17R)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 129192004
3-[(1R,3S,5S,8S,9R,10R,11R,13R,14S,17R)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162917168
3-[(3S,5S,8R,9R,10S,13R,14S,17R)-3,5,10,14-tetrahydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11875940
3-[(8R,9S,10R,13R,14R,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146262777
(3S,5S,8S,9R,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 124894987
(8R,9S,10S,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 146262656
[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid
CID 70249773
(3R,5R,8S,9R,10S,13S,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124921356
4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 142012397
(3S,5R,8S,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 11874786
(3S,5S,8R,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 7076123
3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbonitrile
CID 4310057

Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 145453352) is 3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CC[C@H]3[C@@H](CCC4(O)CC(O)CC(O)[C@]34CO)C1(O)CC[C@@H]2C1=CC(=O)OC1.
What is the InChIKey of 3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is DLBQEAVJXMXQKG-VEARISBXSA-N. The full InChI is InChI=1S/C23H34O7/c1-20-5-2-16-17(23(20,29)7-4-15(20)13-8-19(27)30-11-13)3-6-21(28)10-14(25)9-18(26)22(16,21)12-24/h8,14-18,24-26,28-29H,2-7,9-12H2,1H3/t14?,15-,16+,17-,18?,20-,21?,22+,23?/m1/s1.
What are the key properties of 3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 422.52 g/mol, XLogP of 0.66, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 145453352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).