[(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate

C30H35NO7 — CID 77106733

IUPAC[(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate
SMILESC=C1C(=O)[C@@]23C(CC[C@@H]1[C@H]2OC(=O)Cc1c[nH]c2ccccc12)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C30H35NO7/c1-15-17-8-9-20-28-14-37-30(36,25(35)23(28)27(2,3)11-10-21(28)32)29(20,24(15)34)26(17)38-22(33)12-16-13-31-19-7-5-4-6-18(16)19/h4-7,13,17,20-21,23,25-26,31-32,35-36H,1,8-12,14H2,2-3H3/t17-,20?,21-,23+,25-,26+,28+,29-,30-/m0/s1
InChIKeyZMNNKNYSYVIWTM-FSXCHJKSSA-N
MW521.61 g/mol
LogP2.65
Rot. Bonds3

About [(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate

[(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate (PubChem CID 77106733) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is [(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate
PubChem CID77106733
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name[(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate
SMILESC=C1C(=O)[C@@]23C(CC[C@@H]1[C@H]2OC(=O)Cc1c[nH]c2ccccc12)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C30H35NO7/c1-15-17-8-9-20-28-14-37-30(36,25(35)23(28)27(2,3)11-10-21(28)32)29(20,24(15)34)26(17)38-22(33)12-16-13-31-19-7-5-4-6-18(16)19/h4-7,13,17,20-21,23,25-26,31-32,35-36H,1,8-12,14H2,2-3H3/t17-,20?,21-,23+,25-,26+,28+,29-,30-/m0/s1
InChIKeyZMNNKNYSYVIWTM-FSXCHJKSSA-N
XLogP2.65
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,9R,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 44891247
(1S,2S,5S,8R,9S,10S,11R,14S,15S,18R)-9,10,14,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 121250141
[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 155535322
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849
(2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 56603077
[(3aR,6aR)-6-[2-(1H-indol-3-yl)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(1H-indol-3-yl)acetate
CID 142492744
chloro 2-(1H-indol-3-yl)acetate
CID 174694401
4,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one
CID 72994054
N-cyclopropyl-2-(1H-indol-3-yl)-N-methylacetamide
CID 43421962
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(1H-indol-3-yl)propan-1-one
CID 110156926
(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[2-(1H-indol-3-yl)acetyl]oxyoxane-2-carboxylic acid
CID 91044078
prop-2-enyl 2-(1H-indol-3-yl)acetate
CID 14701449

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate (CID 77106733) is [(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate is C=C1C(=O)[C@@]23C(CC[C@@H]1[C@H]2OC(=O)Cc1c[nH]c2ccccc12)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O.
What is the InChIKey of [(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate?
The InChIKey is ZMNNKNYSYVIWTM-FSXCHJKSSA-N. The full InChI is InChI=1S/C30H35NO7/c1-15-17-8-9-20-28-14-37-30(36,25(35)23(28)27(2,3)11-10-21(28)32)29(20,24(15)34)26(17)38-22(33)12-16-13-31-19-7-5-4-6-18(16)19/h4-7,13,17,20-21,23,25-26,31-32,35-36H,1,8-12,14H2,2-3H3/t17-,20?,21-,23+,25-,26+,28+,29-,30-/m0/s1.
What are the key properties of [(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate?
[(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate has a molecular weight of 521.61 g/mol, XLogP of 2.65, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,8R,9R,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] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 77106733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).