(1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

C38H48O6 — CID 162864073

IUPAC(1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
SMILESC=C(C)CC[C@H](C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)c1oc3cc(O)c(O)cc3c(=O)c1C2=O)C(=C)C
InChIInChI=1S/C38H48O6/c1-21(2)11-13-25(24(7)8)19-37-20-26(14-12-22(3)4)36(9,10)38(35(37)43,16-15-23(5)6)34-31(33(37)42)32(41)27-17-28(39)29(40)18-30(27)44-34/h12,15,17-18,25-26,39-40H,1,7,11,13-14,16,19-20H2,2-6,8-10H3/t25-,26+,37+,38-/m1/s1
InChIKeyGNNBHBRZPVSHKB-XWSYADGDSA-N
MW600.80 g/mol
LogP8.89
Rot. Bonds10

About (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

(1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione (PubChem CID 162864073) has the molecular formula C38H48O6 and a molecular weight of 600.80 g/mol. Its IUPAC name is (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione.

Molecular Properties

Compound Name(1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
PubChem CID162864073
Molecular FormulaC38H48O6
Molecular Weight600.80 g/mol
Exact Mass600.35
IUPAC Name(1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
SMILESC=C(C)CC[C@H](C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)c1oc3cc(O)c(O)cc3c(=O)c1C2=O)C(=C)C
InChIInChI=1S/C38H48O6/c1-21(2)11-13-25(24(7)8)19-37-20-26(14-12-22(3)4)36(9,10)38(35(37)43,16-15-23(5)6)34-31(33(37)42)32(41)27-17-28(39)29(40)18-30(27)44-34/h12,15,17-18,25-26,39-40H,1,7,11,13-14,16,19-20H2,2-6,8-10H3/t25-,26+,37+,38-/m1/s1
InChIKeyGNNBHBRZPVSHKB-XWSYADGDSA-N
XLogP8.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione?
The IUPAC name of (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione (CID 162864073) is (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione.
What is the SMILES notation for (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione?
The canonical SMILES for (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione is C=C(C)CC[C@H](C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)c1oc3cc(O)c(O)cc3c(=O)c1C2=O)C(=C)C.
What is the InChIKey of (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione?
The InChIKey is GNNBHBRZPVSHKB-XWSYADGDSA-N. The full InChI is InChI=1S/C38H48O6/c1-21(2)11-13-25(24(7)8)19-37-20-26(14-12-22(3)4)36(9,10)38(35(37)43,16-15-23(5)6)34-31(33(37)42)32(41)27-17-28(39)29(40)18-30(27)44-34/h12,15,17-18,25-26,39-40H,1,7,11,13-14,16,19-20H2,2-6,8-10H3/t25-,26+,37+,38-/m1/s1.
What are the key properties of (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione?
(1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione has a molecular weight of 600.80 g/mol, XLogP of 8.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione is sourced from PubChem (CID 162864073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).