(6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one

C30H44O5 — CID 118714761

IUPAC(6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one
SMILESC[C@H](CC(=O)[C@@H](O)C(C)(C)O)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4C(=CC[C@H](O)C4(C)C)CC3=CC[C@]12C
InChIInChI=1S/C30H44O5/c1-17(14-22(31)26(34)28(4,5)35)25-23(32)16-30(7)21-10-9-20-18(8-11-24(33)27(20,2)3)15-19(21)12-13-29(25,30)6/h8,10,12,17,20,24-26,33-35H,9,11,13-16H2,1-7H3/t17-,20-,24+,25+,26-,29-,30+/m1/s1
InChIKeyBLFKBZDMCGJGMK-GDKAECDTSA-N
MW484.68 g/mol
LogP4.70
Rot. Bonds5

About (6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one

(6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one (PubChem CID 118714761) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one.

Molecular Properties

Compound Name(6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one
PubChem CID118714761
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one
SMILESC[C@H](CC(=O)[C@@H](O)C(C)(C)O)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4C(=CC[C@H](O)C4(C)C)CC3=CC[C@]12C
InChIInChI=1S/C30H44O5/c1-17(14-22(31)26(34)28(4,5)35)25-23(32)16-30(7)21-10-9-20-18(8-11-24(33)27(20,2)3)15-19(21)12-13-29(25,30)6/h8,10,12,17,20,24-26,33-35H,9,11,13-16H2,1-7H3/t17-,20-,24+,25+,26-,29-,30+/m1/s1
InChIKeyBLFKBZDMCGJGMK-GDKAECDTSA-N
XLogP4.70
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one?
The IUPAC name of (6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one (CID 118714761) is (6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one.
What is the SMILES notation for (6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one?
The canonical SMILES for (6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one is C[C@H](CC(=O)[C@@H](O)C(C)(C)O)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4C(=CC[C@H](O)C4(C)C)CC3=CC[C@]12C.
What is the InChIKey of (6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one?
The InChIKey is BLFKBZDMCGJGMK-GDKAECDTSA-N. The full InChI is InChI=1S/C30H44O5/c1-17(14-22(31)26(34)28(4,5)35)25-23(32)16-30(7)21-10-9-20-18(8-11-24(33)27(20,2)3)15-19(21)12-13-29(25,30)6/h8,10,12,17,20,24-26,33-35H,9,11,13-16H2,1-7H3/t17-,20-,24+,25+,26-,29-,30+/m1/s1.
What are the key properties of (6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one?
(6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one has a molecular weight of 484.68 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,10-trien-14-one is sourced from PubChem (CID 118714761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).