(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one

C30H32O7 — CID 162901764

IUPAC(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
SMILESCC(C)=CCc1c2c(c(O)c3c1O[C@@]1(O)c4ccc(O)cc4O[C@@]1(CC=C(C)C)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C30H32O7/c1-16(2)7-9-20-25-19(12-13-28(5,6)36-25)24(32)23-26(20)37-30(34)21-10-8-18(31)15-22(21)35-29(30,27(23)33)14-11-17(3)4/h7-8,10-13,15,31-32,34H,9,14H2,1-6H3/t29-,30-/m0/s1
InChIKeyBWLHLLYREMJAMY-KYJUHHDHSA-N
MW504.58 g/mol
LogP5.70
Rot. Bonds4

About (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one

(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one (PubChem CID 162901764) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one.

Molecular Properties

Compound Name(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
PubChem CID162901764
Molecular FormulaC30H32O7
Molecular Weight504.58 g/mol
Exact Mass504.21
IUPAC Name(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
SMILESCC(C)=CCc1c2c(c(O)c3c1O[C@@]1(O)c4ccc(O)cc4O[C@@]1(CC=C(C)C)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C30H32O7/c1-16(2)7-9-20-25-19(12-13-28(5,6)36-25)24(32)23-26(20)37-30(34)21-10-8-18(31)15-22(21)35-29(30,27(23)33)14-11-17(3)4/h7-8,10-13,15,31-32,34H,9,14H2,1-6H3/t29-,30-/m0/s1
InChIKeyBWLHLLYREMJAMY-KYJUHHDHSA-N
XLogP5.70
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one?
The IUPAC name of (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one (CID 162901764) is (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one.
What is the SMILES notation for (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one?
The canonical SMILES for (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one is CC(C)=CCc1c2c(c(O)c3c1O[C@@]1(O)c4ccc(O)cc4O[C@@]1(CC=C(C)C)C3=O)C=CC(C)(C)O2.
What is the InChIKey of (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one?
The InChIKey is BWLHLLYREMJAMY-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H32O7/c1-16(2)7-9-20-25-19(12-13-28(5,6)36-25)24(32)23-26(20)37-30(34)21-10-8-18(31)15-22(21)35-29(30,27(23)33)14-11-17(3)4/h7-8,10-13,15,31-32,34H,9,14H2,1-6H3/t29-,30-/m0/s1.
What are the key properties of (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one?
(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one has a molecular weight of 504.58 g/mol, XLogP of 5.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one is sourced from PubChem (CID 162901764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).