(1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione

C27H30O7 — CID 162878680

IUPAC(1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione
SMILESCC1=CC(=O)C[C@@H]2O[C@H]3C=C(C)[C@@]45Oc6c(C)c(C)oc(=O)c6[C@@H]4O[C@H](O)[C@]54CC[C@@H]1[C@@]2(C)[C@@H]34
InChIInChI=1S/C27H30O7/c1-11-8-15(28)10-18-25(5)16(11)6-7-26-21(25)17(32-18)9-12(2)27(26)22(33-24(26)30)19-20(34-27)13(3)14(4)31-23(19)29/h8-9,16-18,21-22,24,30H,6-7,10H2,1-5H3/t16-,17-,18-,21+,22-,24-,25+,26+,27+/m0/s1
InChIKeyJPXZJDMFVHWBKF-PECDJVAZSA-N
MW466.53 g/mol
LogP3.44
Rot. Bonds

About (1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione

(1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione (PubChem CID 162878680) has the molecular formula C27H30O7 and a molecular weight of 466.53 g/mol. Its IUPAC name is (1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione.

Molecular Properties

Compound Name(1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione
PubChem CID162878680
Molecular FormulaC27H30O7
Molecular Weight466.53 g/mol
Exact Mass466.20
IUPAC Name(1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione
SMILESCC1=CC(=O)C[C@@H]2O[C@H]3C=C(C)[C@@]45Oc6c(C)c(C)oc(=O)c6[C@@H]4O[C@H](O)[C@]54CC[C@@H]1[C@@]2(C)[C@@H]34
InChIInChI=1S/C27H30O7/c1-11-8-15(28)10-18-25(5)16(11)6-7-26-21(25)17(32-18)9-12(2)27(26)22(33-24(26)30)19-20(34-27)13(3)14(4)31-23(19)29/h8-9,16-18,21-22,24,30H,6-7,10H2,1-5H3/t16-,17-,18-,21+,22-,24-,25+,26+,27+/m0/s1
InChIKeyJPXZJDMFVHWBKF-PECDJVAZSA-N
XLogP3.44
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione?
The IUPAC name of (1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione (CID 162878680) is (1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione.
What is the SMILES notation for (1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione?
The canonical SMILES for (1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione is CC1=CC(=O)C[C@@H]2O[C@H]3C=C(C)[C@@]45Oc6c(C)c(C)oc(=O)c6[C@@H]4O[C@H](O)[C@]54CC[C@@H]1[C@@]2(C)[C@@H]34.
What is the InChIKey of (1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione?
The InChIKey is JPXZJDMFVHWBKF-PECDJVAZSA-N. The full InChI is InChI=1S/C27H30O7/c1-11-8-15(28)10-18-25(5)16(11)6-7-26-21(25)17(32-18)9-12(2)27(26)22(33-24(26)30)19-20(34-27)13(3)14(4)31-23(19)29/h8-9,16-18,21-22,24,30H,6-7,10H2,1-5H3/t16-,17-,18-,21+,22-,24-,25+,26+,27+/m0/s1.
What are the key properties of (1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione?
(1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione has a molecular weight of 466.53 g/mol, XLogP of 3.44, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.04,12.04,15.06,11.015,25.018,24]hexacosa-2,6(11),7,19-tetraene-10,21-dione is sourced from PubChem (CID 162878680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).