(1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione

C30H46O4 — CID 10983562

IUPAC(1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione
SMILESC[C@H]1OC(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]23C(=O)O[C@@H](C[C@@]4(C)CCC(C)(C)C[C@H]42)[C@]13C
InChIInChI=1S/C30H46O4/c1-18-27(5)11-10-20-28(6,19(27)8-9-23(31)33-18)14-15-30-21-16-25(2,3)12-13-26(21,4)17-22(29(20,30)7)34-24(30)32/h18-22H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,26-,27-,28+,29+,30+/m1/s1
InChIKeyLJIUPTVICXZWPH-NHAFCUDWSA-N
MW470.69 g/mol
LogP6.70
Rot. Bonds

About (1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione

(1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione (PubChem CID 10983562) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione.

Molecular Properties

Compound Name(1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione
PubChem CID10983562
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione
SMILESC[C@H]1OC(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]23C(=O)O[C@@H](C[C@@]4(C)CCC(C)(C)C[C@H]42)[C@]13C
InChIInChI=1S/C30H46O4/c1-18-27(5)11-10-20-28(6,19(27)8-9-23(31)33-18)14-15-30-21-16-25(2,3)12-13-26(21,4)17-22(29(20,30)7)34-24(30)32/h18-22H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,26-,27-,28+,29+,30+/m1/s1
InChIKeyLJIUPTVICXZWPH-NHAFCUDWSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-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

(1R,4S,5S,6S,9S,10R,11R,13R,18R)-6-(1-hydroxyethyl)-5-(3-hydroxypropyl)-4,6,10,13,16,16-hexamethyl-20-oxapentacyclo[9.7.2.01,10.04,9.013,18]icosan-19-one
CID 23281140
(4S,4aS,6aR,6aR,6bR,8aS,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 124784535
13-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162908987
4,6a,6b,8a,11,11,14a-heptamethyl-3-oxo-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 587581
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione
CID 162981585
bis((4R,4aS,6aS,6aS,6bS,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one);methane;methyl (4aS,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 157285340
(3S,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
CID 162967135
4-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,6-dione
CID 162968674
(4aS,6aS,6aR,6bS,8aR,12aR,14aS,14bR)-2,2,6a,6a,8a,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 163053651
(2R,10R,14R,15S,18R)-2,7,7,10,14,18,21,21-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-15-carboxylic acid
CID 46937348
(4S,5R,10R,17R,18R,23R)-4,7,7,10,17,18,23-heptamethyl-24-oxahexacyclo[11.9.3.01,14.04,13.05,10.017,22]pentacosane-19,21-dione
CID 24867646
(4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
CID 11877466

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione?
The IUPAC name of (1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione (CID 10983562) is (1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione.
What is the SMILES notation for (1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione?
The canonical SMILES for (1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione is C[C@H]1OC(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]23C(=O)O[C@@H](C[C@@]4(C)CCC(C)(C)C[C@H]42)[C@]13C.
What is the InChIKey of (1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione?
The InChIKey is LJIUPTVICXZWPH-NHAFCUDWSA-N. The full InChI is InChI=1S/C30H46O4/c1-18-27(5)11-10-20-28(6,19(27)8-9-23(31)33-18)14-15-30-21-16-25(2,3)12-13-26(21,4)17-22(29(20,30)7)34-24(30)32/h18-22H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,26-,27-,28+,29+,30+/m1/s1.
What are the key properties of (1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione?
(1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione has a molecular weight of 470.69 g/mol, XLogP of 6.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,10R,11S,14S,15R,16S,18R,23R)-4,10,11,15,18,21,21-heptamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione is sourced from PubChem (CID 10983562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).