(7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione

C45H42O3 — CID 15857415

IUPAC(7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione
SMILESO=C1C2Cc3cc4c(cc3CC1Cc1cc3c(cc1C2)C[C@@H]1Cc2ccccc2C[C@H](C3)C1=O)C[C@@H]1Cc2ccccc2C[C@H](C4)C1=O
InChIInChI=1S/C45H42O3/c46-43-37-9-25-5-1-2-6-26(25)10-38(43)18-30-14-34-22-42-24-36-16-32-20-40-12-28-8-4-3-7-27(28)11-39(44(40)47)19-31(32)15-35(36)23-41(45(42)48)21-33(34)13-29(30)17-37/h1-8,13-16,37-42H,9-12,17-24H2/t37-,38+,39+,40-,41?,42?
InChIKeyGPDGYLFVHZQXNB-CKHLVEEGSA-N
MW630.83 g/mol
LogP6.78
Rot. Bonds

About (7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione

(7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione (PubChem CID 15857415) has the molecular formula C45H42O3 and a molecular weight of 630.83 g/mol. Its IUPAC name is (7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione.

Molecular Properties

Compound Name(7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione
PubChem CID15857415
Molecular FormulaC45H42O3
Molecular Weight630.83 g/mol
Exact Mass630.31
IUPAC Name(7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione
SMILESO=C1C2Cc3cc4c(cc3CC1Cc1cc3c(cc1C2)C[C@@H]1Cc2ccccc2C[C@H](C3)C1=O)C[C@@H]1Cc2ccccc2C[C@H](C4)C1=O
InChIInChI=1S/C45H42O3/c46-43-37-9-25-5-1-2-6-26(25)10-38(43)18-30-14-34-22-42-24-36-16-32-20-40-12-28-8-4-3-7-27(28)11-39(44(40)47)19-31(32)15-35(36)23-41(45(42)48)21-33(34)13-29(30)17-37/h1-8,13-16,37-42H,9-12,17-24H2/t37-,38+,39+,40-,41?,42?
InChIKeyGPDGYLFVHZQXNB-CKHLVEEGSA-N
XLogP6.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione?
The IUPAC name of (7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione (CID 15857415) is (7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione.
What is the SMILES notation for (7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione?
The canonical SMILES for (7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione is O=C1C2Cc3cc4c(cc3CC1Cc1cc3c(cc1C2)C[C@@H]1Cc2ccccc2C[C@H](C3)C1=O)C[C@@H]1Cc2ccccc2C[C@H](C4)C1=O.
What is the InChIKey of (7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione?
The InChIKey is GPDGYLFVHZQXNB-CKHLVEEGSA-N. The full InChI is InChI=1S/C45H42O3/c46-43-37-9-25-5-1-2-6-26(25)10-38(43)18-30-14-34-22-42-24-36-16-32-20-40-12-28-8-4-3-7-27(28)11-39(44(40)47)19-31(32)15-35(36)23-41(45(42)48)21-33(34)13-29(30)17-37/h1-8,13-16,37-42H,9-12,17-24H2/t37-,38+,39+,40-,41?,42?.
What are the key properties of (7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione?
(7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione has a molecular weight of 630.83 g/mol, XLogP of 6.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,16S,28R,37S)-decacyclo[20.20.1.17,16.128,37.03,20.05,18.09,14.024,41.026,39.030,35]pentatetraconta-3(20),4,9,11,13,18,24(41),25,30,32,34,39-dodecaene-43,44,45-trione is sourced from PubChem (CID 15857415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).