(6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate

C32H52O2 — CID 3490789

IUPAC(6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C3(C)CCC34CCC(C)(C)CC23C4)C1(C)C
InChIInChI=1S/C32H52O2/c1-21(33)34-25-12-13-28(6)22(27(25,4)5)11-14-29(7)23(28)9-10-24-30(29,8)16-18-31-17-15-26(2,3)19-32(24,31)20-31/h22-25H,9-20H2,1-8H3
InChIKeyUENYMQKYYROTRY-UHFFFAOYSA-N
MW468.77 g/mol
LogP8.57
Rot. Bonds1

About (6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate

(6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate (PubChem CID 3490789) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is (6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate.

Molecular Properties

Compound Name(6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate
PubChem CID3490789
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name(6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C3(C)CCC34CCC(C)(C)CC23C4)C1(C)C
InChIInChI=1S/C32H52O2/c1-21(33)34-25-12-13-28(6)22(27(25,4)5)11-14-29(7)23(28)9-10-24-30(29,8)16-18-31-17-15-26(2,3)19-32(24,31)20-31/h22-25H,9-20H2,1-8H3
InChIKeyUENYMQKYYROTRY-UHFFFAOYSA-N
XLogP8.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 15127592
[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91753083
[(3S,4aR,6aS,6aR,6bR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl] acetate
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[(3aR,5bR,9S,11aR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 5319106
[(1R,3aS,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 124900261
[(1R,3aR,5aR,5bR,9S,11aR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 73440799
[(5aR,7aR,9R)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 25199883
[(5aR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 70997354
9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid
CID 123962773
[(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
[(1S,3aR,5aS,5bS,7aR,9S,11aS,11bS,13aS,13bR)-1-acetyl-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 99565747
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-1-acetyl-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 163040584

Frequently Asked Questions

What is the IUPAC name of (6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate?
The IUPAC name of (6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate (CID 3490789) is (6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate.
What is the SMILES notation for (6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate?
The canonical SMILES for (6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C3(C)CCC34CCC(C)(C)CC23C4)C1(C)C.
What is the InChIKey of (6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate?
The InChIKey is UENYMQKYYROTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O2/c1-21(33)34-25-12-13-28(6)22(27(25,4)5)11-14-29(7)23(28)9-10-24-30(29,8)16-18-31-17-15-26(2,3)19-32(24,31)20-31/h22-25H,9-20H2,1-8H3.
What are the key properties of (6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate?
(6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate has a molecular weight of 468.77 g/mol, XLogP of 8.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate is sourced from PubChem (CID 3490789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).