[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate

C32H39NO10 — CID 155547831

IUPAC[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4cc5c(OC)c(OC)c(OC)cc5[nH]4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C32H39NO10/c1-14-15-7-8-20-30-13-42-32(38,26(36)24(30)29(2,3)10-9-21(30)34)31(20,25(14)35)27(15)43-28(37)18-11-16-17(33-18)12-19(39-4)23(41-6)22(16)40-5/h11-12,15,20-21,24,26-27,33-34,36,38H,1,7-10,13H2,2-6H3/t15-,20-,21-,24+,26-,27+,30+,31-,32+/m0/s1
InChIKeyFUQYHUUQTVOKRQ-GESATULDSA-N
MW597.66 g/mol
LogP2.75
Rot. Bonds5

About [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate

[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate (PubChem CID 155547831) has the molecular formula C32H39NO10 and a molecular weight of 597.66 g/mol. Its IUPAC name is [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate
PubChem CID155547831
Molecular FormulaC32H39NO10
Molecular Weight597.66 g/mol
Exact Mass597.26
IUPAC Name[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4cc5c(OC)c(OC)c(OC)cc5[nH]4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C32H39NO10/c1-14-15-7-8-20-30-13-42-32(38,26(36)24(30)29(2,3)10-9-21(30)34)31(20,25(14)35)27(15)43-28(37)18-11-16-17(33-18)12-19(39-4)23(41-6)22(16)40-5/h11-12,15,20-21,24,26-27,33-34,36,38H,1,7-10,13H2,2-6H3/t15-,20-,21-,24+,26-,27+,30+,31-,32+/m0/s1
InChIKeyFUQYHUUQTVOKRQ-GESATULDSA-N
XLogP2.75
TPSA156.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate?
The IUPAC name of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate (CID 155547831) is [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate is C=C1C(=O)[C@]23[C@H](OC(=O)c4cc5c(OC)c(OC)c(OC)cc5[nH]4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O.
What is the InChIKey of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate?
The InChIKey is FUQYHUUQTVOKRQ-GESATULDSA-N. The full InChI is InChI=1S/C32H39NO10/c1-14-15-7-8-20-30-13-42-32(38,26(36)24(30)29(2,3)10-9-21(30)34)31(20,25(14)35)27(15)43-28(37)18-11-16-17(33-18)12-19(39-4)23(41-6)22(16)40-5/h11-12,15,20-21,24,26-27,33-34,36,38H,1,7-10,13H2,2-6H3/t15-,20-,21-,24+,26-,27+,30+,31-,32+/m0/s1.
What are the key properties of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate?
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate has a molecular weight of 597.66 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 155547831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).