(1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione

C30H44O5 — CID 11591179

IUPAC(1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@H](O)C[C@]14C
InChIInChI=1S/C30H44O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-17,19-22,31H,8-15H2,1-7H3/t16-,17-,19+,20+,21-,22+,26+,27-,28+,29+,30-/m1/s1
InChIKeyBJHPXVYFOSPVSF-PQYJJHRASA-N
MW484.68 g/mol
LogP5.07
Rot. Bonds

About (1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione

(1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione (PubChem CID 11591179) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione.

Molecular Properties

Compound Name(1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione
PubChem CID11591179
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@H](O)C[C@]14C
InChIInChI=1S/C30H44O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-17,19-22,31H,8-15H2,1-7H3/t16-,17-,19+,20+,21-,22+,26+,27-,28+,29+,30-/m1/s1
InChIKeyBJHPXVYFOSPVSF-PQYJJHRASA-N
XLogP5.07
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione?
The IUPAC name of (1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione (CID 11591179) is (1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione.
What is the SMILES notation for (1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione?
The canonical SMILES for (1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione is CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@H](O)C[C@]14C.
What is the InChIKey of (1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione?
The InChIKey is BJHPXVYFOSPVSF-PQYJJHRASA-N. The full InChI is InChI=1S/C30H44O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-17,19-22,31H,8-15H2,1-7H3/t16-,17-,19+,20+,21-,22+,26+,27-,28+,29+,30-/m1/s1.
What are the key properties of (1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione?
(1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione has a molecular weight of 484.68 g/mol, XLogP of 5.07, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6S,11R,12R,14R,15S,18S,23R)-12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione is sourced from PubChem (CID 11591179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).