(1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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

C30H44O4 — CID 15240838

IUPAC(1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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
SMILESC[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@H]13)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@]14C
InChIInChI=1S/C30H44O4/c1-16-8-13-29-15-14-28(7)27(6)12-9-18-25(3,4)19(31)10-11-26(18,5)22(27)20-23(33-20)30(28,34-24(29)32)21(29)17(16)2/h16-18,20-23H,8-15H2,1-7H3/t16-,17+,18+,20+,21-,22-,23+,26+,27-,28+,29+,30-/m1/s1
InChIKeyWUUCZIQANDYQFO-GYSALMHOSA-N
MW468.68 g/mol
LogP5.96
Rot. Bonds

About (1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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

(1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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 (PubChem CID 15240838) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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.

Molecular Properties

Compound Name(1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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
PubChem CID15240838
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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
SMILESC[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@H]13)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@]14C
InChIInChI=1S/C30H44O4/c1-16-8-13-29-15-14-28(7)27(6)12-9-18-25(3,4)19(31)10-11-26(18,5)22(27)20-23(33-20)30(28,34-24(29)32)21(29)17(16)2/h16-18,20-23H,8-15H2,1-7H3/t16-,17+,18+,20+,21-,22-,23+,26+,27-,28+,29+,30-/m1/s1
InChIKeyWUUCZIQANDYQFO-GYSALMHOSA-N
XLogP5.96
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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 with MolForge

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Related Compounds

Oleanderolide
CID 11113483
11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate
CID 13818991
11alpha, 12alpha-Epoxyoleanolic lactone
CID 177092
3-O-Acetyloleanderolide
CID 10929355
(1S,2S,4S,5R,6S,9S,11R,12R,14R,15S,18S,23R)-9,12-dihydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 11691620
(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 45270111
(1S,4S,5R,8R,10S,11R,13R,14R,16R,17S,18R,19S,20R)-10,11,16-trihydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 101888794
Oleanderolide 3-acetate
CID 85319558
[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-acetyloxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 11827807
11,12-Epoxy-3-hydroxy-olean-28,13-olide
CID 23723035
(1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione
CID 53321163
(1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one
CID 127030975

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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?
The IUPAC name of (1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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 15240838) is (1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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.
What is the SMILES notation for (1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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?
The canonical SMILES for (1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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 is C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@H]13)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@]14C.
What is the InChIKey of (1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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?
The InChIKey is WUUCZIQANDYQFO-GYSALMHOSA-N. The full InChI is InChI=1S/C30H44O4/c1-16-8-13-29-15-14-28(7)27(6)12-9-18-25(3,4)19(31)10-11-26(18,5)22(27)20-23(33-20)30(28,34-24(29)32)21(29)17(16)2/h16-18,20-23H,8-15H2,1-7H3/t16-,17+,18+,20+,21-,22-,23+,26+,27-,28+,29+,30-/m1/s1.
What are the key properties of (1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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?
(1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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 has a molecular weight of 468.68 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-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 is sourced from PubChem (CID 15240838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).