(1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene

C32H32O5 — CID 135020812

IUPAC(1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene
SMILESCOc1cc2c(c3ccccc13)OC(C)(C)[C@@H]1[C@@H]3[C@H](O[C@H]21)c1cc(OC)c2ccccc2c1OC3(C)C
InChIInChI=1S/C32H32O5/c1-31(2)25-26-30(22-16-24(34-6)18-12-8-10-14-20(18)28(22)37-32(26,3)4)35-29(25)21-15-23(33-5)17-11-7-9-13-19(17)27(21)36-31/h7-16,25-26,29-30H,1-6H3/t25-,26-,29-,30-/m1/s1
InChIKeyOVHZHAYUJMZVJZ-OIWKEWRZSA-N
MW496.60 g/mol
LogP7.40
Rot. Bonds2

About (1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene

(1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene (PubChem CID 135020812) has the molecular formula C32H32O5 and a molecular weight of 496.60 g/mol. Its IUPAC name is (1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene.

Molecular Properties

Compound Name(1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene
PubChem CID135020812
Molecular FormulaC32H32O5
Molecular Weight496.60 g/mol
Exact Mass496.22
IUPAC Name(1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene
SMILESCOc1cc2c(c3ccccc13)OC(C)(C)[C@@H]1[C@@H]3[C@H](O[C@H]21)c1cc(OC)c2ccccc2c1OC3(C)C
InChIInChI=1S/C32H32O5/c1-31(2)25-26-30(22-16-24(34-6)18-12-8-10-14-20(18)28(22)37-32(26,3)4)35-29(25)21-15-23(33-5)17-11-7-9-13-19(17)27(21)36-31/h7-16,25-26,29-30H,1-6H3/t25-,26-,29-,30-/m1/s1
InChIKeyOVHZHAYUJMZVJZ-OIWKEWRZSA-N
XLogP7.40
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene?
The IUPAC name of (1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene (CID 135020812) is (1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene.
What is the SMILES notation for (1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene?
The canonical SMILES for (1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene is COc1cc2c(c3ccccc13)OC(C)(C)[C@@H]1[C@@H]3[C@H](O[C@H]21)c1cc(OC)c2ccccc2c1OC3(C)C.
What is the InChIKey of (1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene?
The InChIKey is OVHZHAYUJMZVJZ-OIWKEWRZSA-N. The full InChI is InChI=1S/C32H32O5/c1-31(2)25-26-30(22-16-24(34-6)18-12-8-10-14-20(18)28(22)37-32(26,3)4)35-29(25)21-15-23(33-5)17-11-7-9-13-19(17)27(21)36-31/h7-16,25-26,29-30H,1-6H3/t25-,26-,29-,30-/m1/s1.
What are the key properties of (1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene?
(1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene has a molecular weight of 496.60 g/mol, XLogP of 7.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,15S,17S)-12,20-dimethoxy-3,3,29,29-tetramethyl-4,16,28-trioxaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-5(14),6,8,10,12,18(27),19,21,23,25-decaene is sourced from PubChem (CID 135020812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).