(4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol

C38H52O — CID 122680311

IUPAC(4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol
SMILESC=C(C)C1=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(C5CCC(C)CC5)c(C)c4C(=C)C3=C(C)[C@@]2(O)C1=C
InChIInChI=1S/C38H52O/c1-21(2)30-17-31(29-15-13-23(5)14-16-29)25(7)34-26(8)35-28(10)38(39)27(9)33(22(3)4)24(6)18-37(38,12)20-36(35,11)19-32(30)34/h17,21,23,29,39H,3,8-9,13-16,18-20H2,1-2,4-7,10-12H3/t23?,29?,36-,37+,38+/m1/s1
InChIKeyYFUXLOSSJIXSRO-GKTRCSMZSA-N
MW524.83 g/mol
LogP10.30
Rot. Bonds3

About (4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol

(4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol (PubChem CID 122680311) has the molecular formula C38H52O and a molecular weight of 524.83 g/mol. Its IUPAC name is (4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol.

Molecular Properties

Compound Name(4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol
PubChem CID122680311
Molecular FormulaC38H52O
Molecular Weight524.83 g/mol
Exact Mass524.40
IUPAC Name(4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol
SMILESC=C(C)C1=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(C5CCC(C)CC5)c(C)c4C(=C)C3=C(C)[C@@]2(O)C1=C
InChIInChI=1S/C38H52O/c1-21(2)30-17-31(29-15-13-23(5)14-16-29)25(7)34-26(8)35-28(10)38(39)27(9)33(22(3)4)24(6)18-37(38,12)20-36(35,11)19-32(30)34/h17,21,23,29,39H,3,8-9,13-16,18-20H2,1-2,4-7,10-12H3/t23?,29?,36-,37+,38+/m1/s1
InChIKeyYFUXLOSSJIXSRO-GKTRCSMZSA-N
XLogP10.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol?
The IUPAC name of (4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol (CID 122680311) is (4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol.
What is the SMILES notation for (4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol?
The canonical SMILES for (4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol is C=C(C)C1=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(C5CCC(C)CC5)c(C)c4C(=C)C3=C(C)[C@@]2(O)C1=C.
What is the InChIKey of (4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol?
The InChIKey is YFUXLOSSJIXSRO-GKTRCSMZSA-N. The full InChI is InChI=1S/C38H52O/c1-21(2)30-17-31(29-15-13-23(5)14-16-29)25(7)34-26(8)35-28(10)38(39)27(9)33(22(3)4)24(6)18-37(38,12)20-36(35,11)19-32(30)34/h17,21,23,29,39H,3,8-9,13-16,18-20H2,1-2,4-7,10-12H3/t23?,29?,36-,37+,38+/m1/s1.
What are the key properties of (4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol?
(4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol has a molecular weight of 524.83 g/mol, XLogP of 10.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aR,12aS)-2,5,7,11a,12a-pentamethyl-8-(4-methylcyclohexyl)-4,6-dimethylidene-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracen-4a-ol is sourced from PubChem (CID 122680311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).