(1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione

C30H38O7 — CID 25180594

IUPAC(1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione
SMILESCC1=C[C@@H]2CC3=C([C@H](O)C[C@]4(C)[C@H]3C[C@]3(O)[C@H]5O[C@]56C=CC(=O)OC(C)(C)[C@@H]6CC[C@@H]43)[C@H](C)[C@@H]2OC1=O
InChIInChI=1S/C30H38O7/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/h8-10,15-16,18-21,24,26,31,34H,6-7,11-13H2,1-5H3/t15-,16+,18-,19+,20-,21-,24-,26+,28+,29+,30-/m0/s1
InChIKeyJRBADSMYLQHZCO-FNSBXKQRSA-N
MW510.63 g/mol
LogP3.39
Rot. Bonds

About (1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione

(1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione (PubChem CID 25180594) has the molecular formula C30H38O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is (1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione.

Molecular Properties

Compound Name(1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione
PubChem CID25180594
Molecular FormulaC30H38O7
Molecular Weight510.63 g/mol
Exact Mass510.26
IUPAC Name(1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione
SMILESCC1=C[C@@H]2CC3=C([C@H](O)C[C@]4(C)[C@H]3C[C@]3(O)[C@H]5O[C@]56C=CC(=O)OC(C)(C)[C@@H]6CC[C@@H]43)[C@H](C)[C@@H]2OC1=O
InChIInChI=1S/C30H38O7/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/h8-10,15-16,18-21,24,26,31,34H,6-7,11-13H2,1-5H3/t15-,16+,18-,19+,20-,21-,24-,26+,28+,29+,30-/m0/s1
InChIKeyJRBADSMYLQHZCO-FNSBXKQRSA-N
XLogP3.39
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione with MolForge

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Related Compounds

(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
(1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one
CID 162851139
(3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 46911524
(3R,3aR,5aR,8R,9bR)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 138394739
(3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 124853382
(1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
CID 162873103
(1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione
CID 146682198
2-hydroxy-4-methyl-2H-furan-5-one
CID 5279300
(1R,2R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 154790943
1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione
CID 163136114
4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 621620
(4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 163050743

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione?
The IUPAC name of (1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione (CID 25180594) is (1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione.
What is the SMILES notation for (1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione?
The canonical SMILES for (1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione is CC1=C[C@@H]2CC3=C([C@H](O)C[C@]4(C)[C@H]3C[C@]3(O)[C@H]5O[C@]56C=CC(=O)OC(C)(C)[C@@H]6CC[C@@H]43)[C@H](C)[C@@H]2OC1=O.
What is the InChIKey of (1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione?
The InChIKey is JRBADSMYLQHZCO-FNSBXKQRSA-N. The full InChI is InChI=1S/C30H38O7/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/h8-10,15-16,18-21,24,26,31,34H,6-7,11-13H2,1-5H3/t15-,16+,18-,19+,20-,21-,24-,26+,28+,29+,30-/m0/s1.
What are the key properties of (1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione?
(1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,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),20-triene-8,22-dione has a molecular weight of 510.63 g/mol, XLogP of 3.39, 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,19S,24R,25S,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),20-triene-8,22-dione is sourced from PubChem (CID 25180594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).