(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one

C33H34O3 — CID 10412799

IUPAC(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one
SMILESCOc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C)[C@@H]3[C@@H]4C[C@@H]([C@@H]5[C@H]4[C@@H]4C=C[C@H]5C4=O)[C@@H]3[C@@]21C
InChIInChI=1S/C33H34O3/c1-32-25-17-11-18(22-16-10-9-15(21(17)22)29(16)34)26(25)33(32,2)28-20-12-19(27(28)32)23-24(20)31(36-4)14-8-6-5-7-13(14)30(23)35-3/h5-10,15-22,25-28H,11-12H2,1-4H3/t15-,16+,17+,18-,19-,20+,21-,22+,25+,26-,27-,28+,32+,33-
InChIKeyLDNBTTQIGXYTGN-PRBGWJBQSA-N
MW478.63 g/mol
LogP6.21
Rot. Bonds2

About (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one

(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one (PubChem CID 10412799) has the molecular formula C33H34O3 and a molecular weight of 478.63 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one
PubChem CID10412799
Molecular FormulaC33H34O3
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Name(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one
SMILESCOc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C)[C@@H]3[C@@H]4C[C@@H]([C@@H]5[C@H]4[C@@H]4C=C[C@H]5C4=O)[C@@H]3[C@@]21C
InChIInChI=1S/C33H34O3/c1-32-25-17-11-18(22-16-10-9-15(21(17)22)29(16)34)26(25)33(32,2)28-20-12-19(27(28)32)23-24(20)31(36-4)14-8-6-5-7-13(14)30(23)35-3/h5-10,15-22,25-28H,11-12H2,1-4H3/t15-,16+,17+,18-,19-,20+,21-,22+,25+,26-,27-,28+,32+,33-
InChIKeyLDNBTTQIGXYTGN-PRBGWJBQSA-N
XLogP6.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one?
The IUPAC name of (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one (CID 10412799) is (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one.
What is the SMILES notation for (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one?
The canonical SMILES for (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one is COc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C)[C@@H]3[C@@H]4C[C@@H]([C@@H]5[C@H]4[C@@H]4C=C[C@H]5C4=O)[C@@H]3[C@@]21C.
What is the InChIKey of (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one?
The InChIKey is LDNBTTQIGXYTGN-PRBGWJBQSA-N. The full InChI is InChI=1S/C33H34O3/c1-32-25-17-11-18(22-16-10-9-15(21(17)22)29(16)34)26(25)33(32,2)28-20-12-19(27(28)32)23-24(20)31(36-4)14-8-6-5-7-13(14)30(23)35-3/h5-10,15-22,25-28H,11-12H2,1-4H3/t15-,16+,17+,18-,19-,20+,21-,22+,25+,26-,27-,28+,32+,33-.
What are the key properties of (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one?
(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one has a molecular weight of 478.63 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one is sourced from PubChem (CID 10412799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).