(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

C31H50O3 — CID 51041313

IUPAC(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILESC=C(C)C(C)C(O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C31H50O3/c1-18(2)20(4)22(32)15-19(3)21-9-11-29(8)26-23(33)16-24-27(5,6)25(34)10-12-30(24)17-31(26,30)14-13-28(21,29)7/h19-24,26,32-33H,1,9-17H2,2-8H3/t19-,20?,21-,22?,23+,24+,26+,28-,29+,30-,31+/m1/s1
InChIKeyQUPJGITVAPYCDP-XFMQLQBYSA-N
MW470.74 g/mol
LogP6.56
Rot. Bonds5

About (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (PubChem CID 51041313) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.

Molecular Properties

Compound Name(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
PubChem CID51041313
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILESC=C(C)C(C)C(O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C31H50O3/c1-18(2)20(4)22(32)15-19(3)21-9-11-29(8)26-23(33)16-24-27(5,6)25(34)10-12-30(24)17-31(26,30)14-13-28(21,29)7/h19-24,26,32-33H,1,9-17H2,2-8H3/t19-,20?,21-,22?,23+,24+,26+,28-,29+,30-,31+/m1/s1
InChIKeyQUPJGITVAPYCDP-XFMQLQBYSA-N
XLogP6.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The IUPAC name of (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (CID 51041313) is (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.
What is the SMILES notation for (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The canonical SMILES for (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is C=C(C)C(C)C(O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
The InChIKey is QUPJGITVAPYCDP-XFMQLQBYSA-N. The full InChI is InChI=1S/C31H50O3/c1-18(2)20(4)22(32)15-19(3)21-9-11-29(8)26-23(33)16-24-27(5,6)25(34)10-12-30(24)17-31(26,30)14-13-28(21,29)7/h19-24,26,32-33H,1,9-17H2,2-8H3/t19-,20?,21-,22?,23+,24+,26+,28-,29+,30-,31+/m1/s1.
What are the key properties of (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?
(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one has a molecular weight of 470.74 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is sourced from PubChem (CID 51041313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).