(1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione

C30H42O6 — CID 57415453

IUPAC(1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione
SMILESCC1=C(O)C(=O)C[C@]2(C)[C@H]3[C@@H]4O[C@@H]4[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@H]64)CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12C
InChIInChI=1S/C30H42O6/c1-14-8-9-29-11-10-27(6)25(4)13-18(32)28(7)16(3)19(33)17(31)12-26(28,5)22(25)20-23(35-20)30(27,36-24(29)34)21(29)15(14)2/h14-15,18,20-23,32-33H,8-13H2,1-7H3/t14-,15+,18-,20+,21-,22+,23+,25-,26-,27+,28-,29+,30-/m1/s1
InChIKeyDFCPFLZACSDJDC-GCTSPNIASA-N
MW498.66 g/mol
LogP4.74
Rot. Bonds

About (1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione

(1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione (PubChem CID 57415453) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione.

Molecular Properties

Compound Name(1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione
PubChem CID57415453
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione
SMILESCC1=C(O)C(=O)C[C@]2(C)[C@H]3[C@@H]4O[C@@H]4[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@H]64)CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12C
InChIInChI=1S/C30H42O6/c1-14-8-9-29-11-10-27(6)25(4)13-18(32)28(7)16(3)19(33)17(31)12-26(28,5)22(25)20-23(35-20)30(27,36-24(29)34)21(29)15(14)2/h14-15,18,20-23,32-33H,8-13H2,1-7H3/t14-,15+,18-,20+,21-,22+,23+,25-,26-,27+,28-,29+,30-/m1/s1
InChIKeyDFCPFLZACSDJDC-GCTSPNIASA-N
XLogP4.74
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,10,10,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione
CID 73189934
(1S,2S,4S,5R,6S,8R,9R,11R,12S,13R,14R,15S,18S,21R,22S,23R)-8,9,12,13-tetrahydroxy-6,14,15,21,22-pentamethyl-10-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 101258105
(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-16-fluoro-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-11,23-dione
CID 127033328
(1S,4S,5R,8R,11Z,13R,14R,16R,17S,18R,19S,20R)-16-fluoro-11-(hydroxymethylidene)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 66556853
[(1S,4S,5R,8R,9R,10R,13R,14R,16R,17S,18R,19S,20R)-10-acetyloxy-16-fluoro-4,5,9,13,19,20-hexamethyl-11,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
CID 127030067
(1S,2S,4S,6S,9S,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 24978611
(1S,4S,5R,8R,13R,14R,16S,17S,18R,19S,20R)-16-fluoro-4,5,9,9,13,19,20-heptamethyl-10,23-dioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
CID 66556851
(1S,5R,10S,13S,17S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
CID 45115135
(1S,4S,5R,8R,13S,14R,17S,18R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
CID 154790183
(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 131850199
[(1S,4S,5R,8R,9R,12R,13S,15R,16S,17R,18S,19R)-15-fluoro-11-formyl-4,5,9,12,18,19-hexamethyl-22-oxo-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.08,12]tricos-10-en-9-yl]methyl butanoate
CID 127033154
(1S,4S,5R,8R,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-dione
CID 6477046

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione?
The IUPAC name of (1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione (CID 57415453) is (1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione.
What is the SMILES notation for (1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione?
The canonical SMILES for (1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione is CC1=C(O)C(=O)C[C@]2(C)[C@H]3[C@@H]4O[C@@H]4[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@H]64)CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12C.
What is the InChIKey of (1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione?
The InChIKey is DFCPFLZACSDJDC-GCTSPNIASA-N. The full InChI is InChI=1S/C30H42O6/c1-14-8-9-29-11-10-27(6)25(4)13-18(32)28(7)16(3)19(33)17(31)12-26(28,5)22(25)20-23(35-20)30(27,36-24(29)34)21(29)15(14)2/h14-15,18,20-23,32-33H,8-13H2,1-7H3/t14-,15+,18-,20+,21-,22+,23+,25-,26-,27+,28-,29+,30-/m1/s1.
What are the key properties of (1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione?
(1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione has a molecular weight of 498.66 g/mol, XLogP of 4.74, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6R,11R,12R,14R,15S,18S,21R,22S,23R)-9,12-dihydroxy-6,10,11,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-ene-8,25-dione is sourced from PubChem (CID 57415453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).