(1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde

C30H34O7 — CID 155555616

IUPAC(1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@]23C[C@@H]4[C@H](c5ccccc5)c5c(O)c(C=O)c(O)c(C=O)c5O[C@]4(C)[C@@H](O)[C@]12O3
InChIInChI=1S/C30H34O7/c1-15(2)20-11-10-16(3)29-12-21-22(17-8-6-5-7-9-17)23-25(34)18(13-31)24(33)19(14-32)26(23)36-28(21,4)27(35)30(20,29)37-29/h5-9,13-16,20-22,27,33-35H,10-12H2,1-4H3/t16-,20+,21-,22+,27-,28+,29-,30-/m1/s1
InChIKeyGRODYRDGTCAMFI-JADLSCCISA-N
MW506.60 g/mol
LogP4.60
Rot. Bonds4

About (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde

(1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde (PubChem CID 155555616) has the molecular formula C30H34O7 and a molecular weight of 506.60 g/mol. Its IUPAC name is (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde.

Molecular Properties

Compound Name(1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde
PubChem CID155555616
Molecular FormulaC30H34O7
Molecular Weight506.60 g/mol
Exact Mass506.23
IUPAC Name(1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@]23C[C@@H]4[C@H](c5ccccc5)c5c(O)c(C=O)c(O)c(C=O)c5O[C@]4(C)[C@@H](O)[C@]12O3
InChIInChI=1S/C30H34O7/c1-15(2)20-11-10-16(3)29-12-21-22(17-8-6-5-7-9-17)23-25(34)18(13-31)24(33)19(14-32)26(23)36-28(21,4)27(35)30(20,29)37-29/h5-9,13-16,20-22,27,33-35H,10-12H2,1-4H3/t16-,20+,21-,22+,27-,28+,29-,30-/m1/s1
InChIKeyGRODYRDGTCAMFI-JADLSCCISA-N
XLogP4.60
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde with MolForge

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Related Compounds

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(1S,2S,4R,11R,12R)-14,16-dihydroxy-3,3,7,11-tetramethyl-12-phenyl-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
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(2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde
CID 25155440
(4R,6S,7E,11R)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
CID 5317275
(1S,4R,6S,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
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(7R,8R)-5',6'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde
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CID 54763532

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde?
The IUPAC name of (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde (CID 155555616) is (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde.
What is the SMILES notation for (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde?
The canonical SMILES for (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde is CC(C)[C@@H]1CC[C@@H](C)[C@]23C[C@@H]4[C@H](c5ccccc5)c5c(O)c(C=O)c(O)c(C=O)c5O[C@]4(C)[C@@H](O)[C@]12O3.
What is the InChIKey of (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde?
The InChIKey is GRODYRDGTCAMFI-JADLSCCISA-N. The full InChI is InChI=1S/C30H34O7/c1-15(2)20-11-10-16(3)29-12-21-22(17-8-6-5-7-9-17)23-25(34)18(13-31)24(33)19(14-32)26(23)36-28(21,4)27(35)30(20,29)37-29/h5-9,13-16,20-22,27,33-35H,10-12H2,1-4H3/t16-,20+,21-,22+,27-,28+,29-,30-/m1/s1.
What are the key properties of (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde?
(1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde has a molecular weight of 506.60 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde is sourced from PubChem (CID 155555616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).