(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid

C24H38O7 — CID 70223468

IUPAC(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CC(C4(O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@H]3[C@H]1CC2
InChIInChI=1S/C24H38O7/c1-23-9-2-3-17(23)16-6-4-12-11-13(5-7-14(12)15(16)8-10-23)24(30)21(27)19(26)18(25)20(31-24)22(28)29/h12-21,25-27,30H,2-11H2,1H3,(H,28,29)/t12?,13?,14-,15+,16+,17-,18-,19-,20-,21+,23-,24?/m0/s1
InChIKeyKQGCNHIRRQXAFW-ZCNLNCODSA-N
MW438.56 g/mol
LogP1.90
Rot. Bonds2

About (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid (PubChem CID 70223468) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid
PubChem CID70223468
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CC(C4(O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@H]3[C@H]1CC2
InChIInChI=1S/C24H38O7/c1-23-9-2-3-17(23)16-6-4-12-11-13(5-7-14(12)15(16)8-10-23)24(30)21(27)19(26)18(25)20(31-24)22(28)29/h12-21,25-27,30H,2-11H2,1H3,(H,28,29)/t12?,13?,14-,15+,16+,17-,18-,19-,20-,21+,23-,24?/m0/s1
InChIKeyKQGCNHIRRQXAFW-ZCNLNCODSA-N
XLogP1.90
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid with MolForge

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Related Compounds

2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid
CID 118938607
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one
CID 22795658
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 173234052
(3R,5R,8R,9R,10S,13S,14S)-3-ethynyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21310338
disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate
CID 69021763
(2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 138552108
(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 172679291
(2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22295394
3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 123980199
(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130330233
(1S,2R,10R,11S,15S)-4,5-diethyl-15-methyl-5-stibatetracyclo[8.7.0.02,7.011,15]heptadecan-4-ol
CID 18649662

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid (CID 70223468) is (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid is C[C@@]12CCC[C@H]1[C@@H]1CCC3CC(C4(O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@H]3[C@H]1CC2.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid?
The InChIKey is KQGCNHIRRQXAFW-ZCNLNCODSA-N. The full InChI is InChI=1S/C24H38O7/c1-23-9-2-3-17(23)16-6-4-12-11-13(5-7-14(12)15(16)8-10-23)24(30)21(27)19(26)18(25)20(31-24)22(28)29/h12-21,25-27,30H,2-11H2,1H3,(H,28,29)/t12?,13?,14-,15+,16+,17-,18-,19-,20-,21+,23-,24?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid has a molecular weight of 438.56 g/mol, XLogP of 1.90, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 70223468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).