(6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one

C37H52O3 — CID 122680320

IUPAC(6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one
SMILESC=C1C(C(C)=O)=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(CCCC(CC)CC)c(O)c4C(=O)C3=C(C)[C@@]12C
InChIInChI=1S/C37H52O3/c1-12-26(13-2)15-14-16-27-17-28(21(3)4)29-19-35(9)20-36(10)18-22(5)30(25(8)38)23(6)37(36,11)24(7)32(35)34(40)31(29)33(27)39/h17,21,26,39H,6,12-16,18-20H2,1-5,7-11H3/t35-,36+,37-/m1/s1
InChIKeySZKPNQFDCHWKDO-HPJTWKJOSA-N
MW544.82 g/mol
LogP9.62
Rot. Bonds8

About (6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one

(6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one (PubChem CID 122680320) has the molecular formula C37H52O3 and a molecular weight of 544.82 g/mol. Its IUPAC name is (6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one.

Molecular Properties

Compound Name(6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one
PubChem CID122680320
Molecular FormulaC37H52O3
Molecular Weight544.82 g/mol
Exact Mass544.39
IUPAC Name(6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one
SMILESC=C1C(C(C)=O)=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(CCCC(CC)CC)c(O)c4C(=O)C3=C(C)[C@@]12C
InChIInChI=1S/C37H52O3/c1-12-26(13-2)15-14-16-27-17-28(21(3)4)29-19-35(9)20-36(10)18-22(5)30(25(8)38)23(6)37(36,11)24(7)32(35)34(40)31(29)33(27)39/h17,21,26,39H,6,12-16,18-20H2,1-5,7-11H3/t35-,36+,37-/m1/s1
InChIKeySZKPNQFDCHWKDO-HPJTWKJOSA-N
XLogP9.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one?
The IUPAC name of (6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one (CID 122680320) is (6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one.
What is the SMILES notation for (6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one?
The canonical SMILES for (6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one is C=C1C(C(C)=O)=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(CCCC(CC)CC)c(O)c4C(=O)C3=C(C)[C@@]12C.
What is the InChIKey of (6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one?
The InChIKey is SZKPNQFDCHWKDO-HPJTWKJOSA-N. The full InChI is InChI=1S/C37H52O3/c1-12-26(13-2)15-14-16-27-17-28(21(3)4)29-19-35(9)20-36(10)18-22(5)30(25(8)38)23(6)37(36,11)24(7)32(35)34(40)31(29)33(27)39/h17,21,26,39H,6,12-16,18-20H2,1-5,7-11H3/t35-,36+,37-/m1/s1.
What are the key properties of (6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one?
(6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one has a molecular weight of 544.82 g/mol, XLogP of 9.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS,11aS)-8-acetyl-3-(4-ethylhexyl)-4-hydroxy-6,6a,9,10a,11a-pentamethyl-7-methylidene-1-propan-2-yl-11,12-dihydro-10H-tetracen-5-one is sourced from PubChem (CID 122680320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).