(6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol

C30H50O4 — CID 162983645

IUPAC(6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol
SMILESC[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3C(=CC[C@]12C)CC1=CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O
InChIInChI=1S/C30H50O4/c1-18(8-10-25(33)28(4,5)34)21-13-15-30(7)26-20(12-14-29(21,30)6)16-19-9-11-24(32)27(2,3)22(19)17-23(26)31/h9,12,18,21-26,31-34H,8,10-11,13-17H2,1-7H3/t18-,21-,22-,23+,24+,25-,26+,29-,30+/m1/s1
InChIKeyBZTFJJJLTMNMRP-SKTQJWIJSA-N
MW474.73 g/mol
LogP5.39
Rot. Bonds5

About (6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol

(6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol (PubChem CID 162983645) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol.

Molecular Properties

Compound Name(6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol
PubChem CID162983645
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol
SMILESC[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3C(=CC[C@]12C)CC1=CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O
InChIInChI=1S/C30H50O4/c1-18(8-10-25(33)28(4,5)34)21-13-15-30(7)26-20(12-14-29(21,30)6)16-19-9-11-24(32)27(2,3)22(19)17-23(26)31/h9,12,18,21-26,31-34H,8,10-11,13-17H2,1-7H3/t18-,21-,22-,23+,24+,25-,26+,29-,30+/m1/s1
InChIKeyBZTFJJJLTMNMRP-SKTQJWIJSA-N
XLogP5.39
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol?
The IUPAC name of (6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol (CID 162983645) is (6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol.
What is the SMILES notation for (6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol?
The canonical SMILES for (6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol is C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3C(=CC[C@]12C)CC1=CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O.
What is the InChIKey of (6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol?
The InChIKey is BZTFJJJLTMNMRP-SKTQJWIJSA-N. The full InChI is InChI=1S/C30H50O4/c1-18(8-10-25(33)28(4,5)34)21-13-15-30(7)26-20(12-14-29(21,30)6)16-19-9-11-24(32)27(2,3)22(19)17-23(26)31/h9,12,18,21-26,31-34H,8,10-11,13-17H2,1-7H3/t18-,21-,22-,23+,24+,25-,26+,29-,30+/m1/s1.
What are the key properties of (6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol?
(6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol has a molecular weight of 474.73 g/mol, XLogP of 5.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,10S,11R,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-diene-6,10-diol is sourced from PubChem (CID 162983645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).