(1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione

C30H42O3 — CID 135334228

IUPAC(1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C6=C(O6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H42O3/c1-25(2)11-12-27(5)13-14-29(7)21(17(27)16-25)18(31)15-20-28(29,6)10-9-19-26(3,4)23(32)22-24(33-22)30(19,20)8/h15,17,19,21H,9-14,16H2,1-8H3/t17-,19-,21-,27+,28+,29+,30-/m0/s1
InChIKeyWCQNMJYPEFCPJH-AKUTZDIWSA-N
MW450.66 g/mol
LogP7.02
Rot. Bonds

About (1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione

(1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione (PubChem CID 135334228) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is (1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione.

Molecular Properties

Compound Name(1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione
PubChem CID135334228
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name(1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C6=C(O6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H42O3/c1-25(2)11-12-27(5)13-14-29(7)21(17(27)16-25)18(31)15-20-28(29,6)10-9-19-26(3,4)23(32)22-24(33-22)30(19,20)8/h15,17,19,21H,9-14,16H2,1-8H3/t17-,19-,21-,27+,28+,29+,30-/m0/s1
InChIKeyWCQNMJYPEFCPJH-AKUTZDIWSA-N
XLogP7.02
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione?
The IUPAC name of (1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione (CID 135334228) is (1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione.
What is the SMILES notation for (1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione?
The canonical SMILES for (1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione is CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C6=C(O6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione?
The InChIKey is WCQNMJYPEFCPJH-AKUTZDIWSA-N. The full InChI is InChI=1S/C30H42O3/c1-25(2)11-12-27(5)13-14-29(7)21(17(27)16-25)18(31)15-20-28(29,6)10-9-19-26(3,4)23(32)22-24(33-22)30(19,20)8/h15,17,19,21H,9-14,16H2,1-8H3/t17-,19-,21-,27+,28+,29+,30-/m0/s1.
What are the key properties of (1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione?
(1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione has a molecular weight of 450.66 g/mol, XLogP of 7.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,10S,11R,15S,21R)-1,2,5,8,8,15,20,20-octamethyl-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosa-13,16(18)-diene-12,19-dione is sourced from PubChem (CID 135334228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).