(1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione

C31H50O4 — CID 132541486

IUPAC(1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione
SMILESC=C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)[C@H]3C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(C)C
InChIInChI=1S/C31H50O4/c1-18(2)19(3)16-23(32)20(4)21-10-12-30(9)26(34)22-17-24-27(5,6)25(33)11-13-29(24,8)31(22,35)15-14-28(21,30)7/h18,20-24,32,35H,3,10-17H2,1-2,4-9H3/t20-,21+,22+,23+,24-,28+,29-,30-,31+/m0/s1
InChIKeyTYWVGHJFBRRSAC-BOGMEMAHSA-N
MW486.74 g/mol
LogP6.13
Rot. Bonds5

About (1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione

(1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione (PubChem CID 132541486) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is (1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione.

Molecular Properties

Compound Name(1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione
PubChem CID132541486
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Name(1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione
SMILESC=C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)[C@H]3C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(C)C
InChIInChI=1S/C31H50O4/c1-18(2)19(3)16-23(32)20(4)21-10-12-30(9)26(34)22-17-24-27(5,6)25(33)11-13-29(24,8)31(22,35)15-14-28(21,30)7/h18,20-24,32,35H,3,10-17H2,1-2,4-9H3/t20-,21+,22+,23+,24-,28+,29-,30-,31+/m0/s1
InChIKeyTYWVGHJFBRRSAC-BOGMEMAHSA-N
XLogP6.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione?
The IUPAC name of (1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione (CID 132541486) is (1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione.
What is the SMILES notation for (1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione?
The canonical SMILES for (1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione is C=C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)[C@H]3C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(C)C.
What is the InChIKey of (1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione?
The InChIKey is TYWVGHJFBRRSAC-BOGMEMAHSA-N. The full InChI is InChI=1S/C31H50O4/c1-18(2)19(3)16-23(32)20(4)21-10-12-30(9)26(34)22-17-24-27(5,6)25(33)11-13-29(24,8)31(22,35)15-14-28(21,30)7/h18,20-24,32,35H,3,10-17H2,1-2,4-9H3/t20-,21+,22+,23+,24-,28+,29-,30-,31+/m0/s1.
What are the key properties of (1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione?
(1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione has a molecular weight of 486.74 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7R,10R,11S,16R)-10-hydroxy-6-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-3,7,11,15,15-pentamethyltetracyclo[8.7.0.03,7.011,16]heptadecane-2,14-dione is sourced from PubChem (CID 132541486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).