(4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one

C32H50O2 — CID 59883755

IUPAC(4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
SMILESC=CC1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C5OC(=O)C4(CCC5(C)C)CC[C@]23C)C1(C)C
InChIInChI=1S/C32H50O2/c1-9-20-12-14-29(6)22(28(20,4)5)13-15-31(8)23(29)11-10-21-24-25-27(2,3)16-18-32(24,26(33)34-25)19-17-30(21,31)7/h9,20-25H,1,10-19H2,2-8H3/t20?,21?,22?,23?,24?,25?,29-,30+,31+,32?/m0/s1
InChIKeyJJXJXGFTNCRMOV-DUHUDTPASA-N
MW466.75 g/mol
LogP8.21
Rot. Bonds1

About (4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one

(4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one (PubChem CID 59883755) has the molecular formula C32H50O2 and a molecular weight of 466.75 g/mol. Its IUPAC name is (4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one.

Molecular Properties

Compound Name(4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
PubChem CID59883755
Molecular FormulaC32H50O2
Molecular Weight466.75 g/mol
Exact Mass466.38
IUPAC Name(4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
SMILESC=CC1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C5OC(=O)C4(CCC5(C)C)CC[C@]23C)C1(C)C
InChIInChI=1S/C32H50O2/c1-9-20-12-14-29(6)22(28(20,4)5)13-15-31(8)23(29)11-10-21-24-25-27(2,3)16-18-32(24,26(33)34-25)19-17-30(21,31)7/h9,20-25H,1,10-19H2,2-8H3/t20?,21?,22?,23?,24?,25?,29-,30+,31+,32?/m0/s1
InChIKeyJJXJXGFTNCRMOV-DUHUDTPASA-N
XLogP8.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one with MolForge

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Related Compounds

[(1R,4R,5R,8S,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 51722329
[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98657101
(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione
CID 91259620
(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
2-[[(1S,4R,5R,8R,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid
CID 124870612
10-hydroxy-4-(hydroxymethyl)-5,9,9,13,20,20-hexamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 162936437
(1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one
CID 163004868
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
10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 163018929
N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide
CID 164889073
[(1R,4R,5R,8S,10S,13R,14R,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-yl] acetate
CID 98134378
[(1R,4R,5R,8S,10R,13R,14R,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-yl] acetate
CID 98134379

Frequently Asked Questions

What is the IUPAC name of (4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
The IUPAC name of (4R,5R,13S)-10-ethenyl-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 59883755) is (4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one.
What is the SMILES notation for (4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
The canonical SMILES for (4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one is C=CC1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C5OC(=O)C4(CCC5(C)C)CC[C@]23C)C1(C)C.
What is the InChIKey of (4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
The InChIKey is JJXJXGFTNCRMOV-DUHUDTPASA-N. The full InChI is InChI=1S/C32H50O2/c1-9-20-12-14-29(6)22(28(20,4)5)13-15-31(8)23(29)11-10-21-24-25-27(2,3)16-18-32(24,26(33)34-25)19-17-30(21,31)7/h9,20-25H,1,10-19H2,2-8H3/t20?,21?,22?,23?,24?,25?,29-,30+,31+,32?/m0/s1.
What are the key properties of (4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
(4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one has a molecular weight of 466.75 g/mol, XLogP of 8.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one is sourced from PubChem (CID 59883755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).