CID 136823583

C29H41BO12- — CID 136823583

IUPAC—
SMILESC[C@@H]1O[C@@H](O[C@H]2C[C@H]3O[B-]4OC[C@]35[C@@H]3[C@@H](CC[C@]5(O)C2)[C@@]2(O)CC[C@H](C5=CC(=O)OC5)[C@@]2(C)C[C@H]3O4)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H41BO12/c1-13-22(32)23(33)24(34)25(39-13)40-15-8-19-28-12-38-30(42-19)41-18-10-26(2)16(14-7-20(31)37-11-14)4-6-29(26,36)17(21(18)28)3-5-27(28,35)9-15/h7,13,15-19,21-25,32-36H,3-6,8-12H2,1-2H3/q-1/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
InChIKeyBVGCKBLFXPXKNV-HBYQJFLCSA-N
MW592.45 g/mol
LogP-0.43
Rot. Bonds3

About CID 136823583

CID 136823583 (PubChem CID 136823583) has the molecular formula C29H41BO12- and a molecular weight of 592.45 g/mol.

Molecular Properties

Compound NameCID 136823583
PubChem CID136823583
Molecular FormulaC29H41BO12-
Molecular Weight592.45 g/mol
Exact Mass592.27
IUPAC Name—
SMILESC[C@@H]1O[C@@H](O[C@H]2C[C@H]3O[B-]4OC[C@]35[C@@H]3[C@@H](CC[C@]5(O)C2)[C@@]2(O)CC[C@H](C5=CC(=O)OC5)[C@@]2(C)C[C@H]3O4)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H41BO12/c1-13-22(32)23(33)24(34)25(39-13)40-15-8-19-28-12-38-30(42-19)41-18-10-26(2)16(14-7-20(31)37-11-14)4-6-29(26,36)17(21(18)28)3-5-27(28,35)9-15/h7,13,15-19,21-25,32-36H,3-6,8-12H2,1-2H3/q-1/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
InChIKeyBVGCKBLFXPXKNV-HBYQJFLCSA-N
XLogP-0.43
TPSA173.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.45
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze CID 136823583 with MolForge

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Related Compounds

3-[(3S,5S,8R,9R,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162938869
3-[(1S,3R,5S,8S,9S,10R,11R,13R,14R,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124902532
3-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 122403024
3-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 22624
3-[(1S,3R,5R,8S,9R,10R,11S,13R,14R,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 53298778
3-[(1R,3S,5S,8R,9S,10R,11S,13R,14S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 153470218
3-[(1R,3S,5S,8R,10R,13R,14S,17R)-1,5,14-trihydroxy-10-(hydroxymethyl)-11-methoxy-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 168954383
3-[(3S,5R,8R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 121430352
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162973899
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 135076371
3-[(3S,5S,8S,9S,10R,11R,13R,14S,17R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 162875599
5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 2862

Frequently Asked Questions

What is the IUPAC name of CID 136823583?
The IUPAC name of CID 136823583 (CID 136823583) is not available.
What is the SMILES notation for CID 136823583?
The canonical SMILES for CID 136823583 is C[C@@H]1O[C@@H](O[C@H]2C[C@H]3O[B-]4OC[C@]35[C@@H]3[C@@H](CC[C@]5(O)C2)[C@@]2(O)CC[C@H](C5=CC(=O)OC5)[C@@]2(C)C[C@H]3O4)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of CID 136823583?
The InChIKey is BVGCKBLFXPXKNV-HBYQJFLCSA-N. The full InChI is InChI=1S/C29H41BO12/c1-13-22(32)23(33)24(34)25(39-13)40-15-8-19-28-12-38-30(42-19)41-18-10-26(2)16(14-7-20(31)37-11-14)4-6-29(26,36)17(21(18)28)3-5-27(28,35)9-15/h7,13,15-19,21-25,32-36H,3-6,8-12H2,1-2H3/q-1/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1.
What are the key properties of CID 136823583?
CID 136823583 has a molecular weight of 592.45 g/mol, XLogP of -0.43, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136823583 is sourced from PubChem (CID 136823583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).