(1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione

C30H34O7 — CID 25180771

IUPAC(1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione
SMILESCc1cc2cc3c(c(C)c2oc1=O)[C@H](O)C[C@]1(C)[C@H]3C[C@]2(O)[C@H]3O[C@]34C=CC(=O)OC(C)(C)[C@@H]4CC[C@@H]12
InChIInChI=1S/C30H34O7/c1-14-10-16-11-17-18-12-29(34)21(28(18,5)13-19(31)23(17)15(2)24(16)35-25(14)33)7-6-20-27(3,4)36-22(32)8-9-30(20)26(29)37-30/h8-11,18-21,26,31,34H,6-7,12-13H2,1-5H3/t18-,19+,20-,21-,26+,28+,29+,30-/m0/s1
InChIKeyLHLZBWBHDQMMAW-FBKHRQBDSA-N
MW506.60 g/mol
LogP4.13
Rot. Bonds

About (1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione

(1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione (PubChem CID 25180771) has the molecular formula C30H34O7 and a molecular weight of 506.60 g/mol. Its IUPAC name is (1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione.

Molecular Properties

Compound Name(1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione
PubChem CID25180771
Molecular FormulaC30H34O7
Molecular Weight506.60 g/mol
Exact Mass506.23
IUPAC Name(1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione
SMILESCc1cc2cc3c(c(C)c2oc1=O)[C@H](O)C[C@]1(C)[C@H]3C[C@]2(O)[C@H]3O[C@]34C=CC(=O)OC(C)(C)[C@@H]4CC[C@@H]12
InChIInChI=1S/C30H34O7/c1-14-10-16-11-17-18-12-29(34)21(28(18,5)13-19(31)23(17)15(2)24(16)35-25(14)33)7-6-20-27(3,4)36-22(32)8-9-30(20)26(29)37-30/h8-11,18-21,26,31,34H,6-7,12-13H2,1-5H3/t18-,19+,20-,21-,26+,28+,29+,30-/m0/s1
InChIKeyLHLZBWBHDQMMAW-FBKHRQBDSA-N
XLogP4.13
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione?
The IUPAC name of (1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione (CID 25180771) is (1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione.
What is the SMILES notation for (1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione?
The canonical SMILES for (1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione is Cc1cc2cc3c(c(C)c2oc1=O)[C@H](O)C[C@]1(C)[C@H]3C[C@]2(O)[C@H]3O[C@]34C=CC(=O)OC(C)(C)[C@@H]4CC[C@@H]12.
What is the InChIKey of (1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione?
The InChIKey is LHLZBWBHDQMMAW-FBKHRQBDSA-N. The full InChI is InChI=1S/C30H34O7/c1-14-10-16-11-17-18-12-29(34)21(28(18,5)13-19(31)23(17)15(2)24(16)35-25(14)33)7-6-20-27(3,4)36-22(32)8-9-30(20)26(29)37-30/h8-11,18-21,26,31,34H,6-7,12-13H2,1-5H3/t18-,19+,20-,21-,26+,28+,29+,30-/m0/s1.
What are the key properties of (1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione?
(1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione has a molecular weight of 506.60 g/mol, XLogP of 4.13, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,11S,13R,14R,16R,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.02,14.05,11.011,13.017,26.019,24]octacosa-9,17(26),18,20,24-pentaene-8,22-dione is sourced from PubChem (CID 25180771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).