(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]phenanthrene-17-carboxylic acid

C20H32O6 — CID 45044756

IUPAC(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]phenanthrene-17-carboxylic acid
SMILESCC12CCC3C(CCC4(O)CC(O)CCC34CO)C1(O)CC[C@H]2C(=O)O
InChIInChI=1S/C20H32O6/c1-17-6-3-13-14(20(17,26)9-5-15(17)16(23)24)4-8-19(25)10-12(22)2-7-18(13,19)11-21/h12-15,21-22,25-26H,2-11H2,1H3,(H,23,24)/t12?,13?,14?,15-,17?,18?,19?,20?/m0/s1
InChIKeyWBGZYOIFCRLSRY-OFTZNPHWSA-N
MW368.47 g/mol
LogP1.29
Rot. Bonds2

About (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]phenanthrene-17-carboxylic acid

(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]phenanthrene-17-carboxylic acid (PubChem CID 45044756) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (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]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(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]phenanthrene-17-carboxylic acid
PubChem CID45044756
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(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]phenanthrene-17-carboxylic acid
SMILESCC12CCC3C(CCC4(O)CC(O)CCC34CO)C1(O)CC[C@H]2C(=O)O
InChIInChI=1S/C20H32O6/c1-17-6-3-13-14(20(17,26)9-5-15(17)16(23)24)4-8-19(25)10-12(22)2-7-18(13,19)11-21/h12-15,21-22,25-26H,2-11H2,1H3,(H,23,24)/t12?,13?,14?,15-,17?,18?,19?,20?/m0/s1
InChIKeyWBGZYOIFCRLSRY-OFTZNPHWSA-N
XLogP1.29
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (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]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

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,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 125031561
ethyl 3,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 3598988
[2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 4624157
methyl (3S,5R,8S,9R,10R,13R,14S,17R)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124911253
methyl (3R,5R,8R,9S,10R,13R,14R,17S)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571308
5-[(3S,5R,8R,9R,10R,11R,13R,14S,17R)-3,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 163023396
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
3-[3,5,14-trihydroxy-13-methyl-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162854887
5-oxo-3-[3,5,14-trihydroxy-10-[[hydroxy(oxido)azaniumyl]oxymethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan
CID 163125685
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
(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

Frequently Asked Questions

What is the IUPAC name of (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]phenanthrene-17-carboxylic acid?
The IUPAC name of (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]phenanthrene-17-carboxylic acid (CID 45044756) is (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]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (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]phenanthrene-17-carboxylic acid?
The canonical SMILES for (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]phenanthrene-17-carboxylic acid is CC12CCC3C(CCC4(O)CC(O)CCC34CO)C1(O)CC[C@H]2C(=O)O.
What is the InChIKey of (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]phenanthrene-17-carboxylic acid?
The InChIKey is WBGZYOIFCRLSRY-OFTZNPHWSA-N. The full InChI is InChI=1S/C20H32O6/c1-17-6-3-13-14(20(17,26)9-5-15(17)16(23)24)4-8-19(25)10-12(22)2-7-18(13,19)11-21/h12-15,21-22,25-26H,2-11H2,1H3,(H,23,24)/t12?,13?,14?,15-,17?,18?,19?,20?/m0/s1.
What are the key properties of (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]phenanthrene-17-carboxylic acid?
(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]phenanthrene-17-carboxylic acid has a molecular weight of 368.47 g/mol, XLogP of 1.29, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 45044756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).