(1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione

C30H46O3 — CID 162915816

IUPAC(1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
SMILESC[C@@H]1[C@H]2[C@@H]3[C@H]4C[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC[C@]2(CC[C@H]1C)C(=O)O4
InChIInChI=1S/C30H46O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-21,23-24H,8-16H2,1-7H3/t17-,18+,19-,20+,21-,23+,24+,27+,28-,29-,30+/m1/s1
InChIKeyFKLMABCAWHPKCD-LTKKINRQSA-N
MW454.70 g/mol
LogP6.83
Rot. Bonds

About (1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione

(1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione (PubChem CID 162915816) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione.

Molecular Properties

Compound Name(1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
PubChem CID162915816
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
SMILESC[C@@H]1[C@H]2[C@@H]3[C@H]4C[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC[C@]2(CC[C@H]1C)C(=O)O4
InChIInChI=1S/C30H46O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-21,23-24H,8-16H2,1-7H3/t17-,18+,19-,20+,21-,23+,24+,27+,28-,29-,30+/m1/s1
InChIKeyFKLMABCAWHPKCD-LTKKINRQSA-N
XLogP6.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione with MolForge

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Related Compounds

(1S,4R,5R,8S,10S,13R,14R,16R,17S,18S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 163075163
4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione
CID 73208326
(4aR,6aR,6aR,6bR,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-dione
CID 22213562
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,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
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(1S,4R,5R,8S,10Z,13R,14R,17R,18S,19S)-10-hydroxyimino-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 95795348
(5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
CID 12071382
(1R,2R,5R,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-one
CID 163172328
(1R,4R,5R,8S,13R,14S,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 7002306
(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 20975225
(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide
CID 161238714

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
The IUPAC name of (1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione (CID 162915816) is (1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione.
What is the SMILES notation for (1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
The canonical SMILES for (1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione is C[C@@H]1[C@H]2[C@@H]3[C@H]4C[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC[C@]2(CC[C@H]1C)C(=O)O4.
What is the InChIKey of (1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
The InChIKey is FKLMABCAWHPKCD-LTKKINRQSA-N. The full InChI is InChI=1S/C30H46O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-21,23-24H,8-16H2,1-7H3/t17-,18+,19-,20+,21-,23+,24+,27+,28-,29-,30+/m1/s1.
What are the key properties of (1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
(1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione has a molecular weight of 454.70 g/mol, XLogP of 6.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione is sourced from PubChem (CID 162915816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).