(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid

C36H43NO4 — CID 165413978

IUPAC(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(c5c[nH]c6ccccc56)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C36H43NO4/c1-32-10-11-33(2,31(40)41)19-30(32)36(5)15-13-34(3)25-18-28(39)27(38)16-23(25)22(17-29(34)35(36,4)14-12-32)24-20-37-26-9-7-6-8-21(24)26/h6-9,16-18,20,22,30,37-39H,10-15,19H2,1-5H3,(H,40,41)/t22?,30-,32-,33-,34+,35-,36+/m1/s1
InChIKeyKENQCOPHMXVYNN-BOZYAPACSA-N
MW553.74 g/mol
LogP8.41
Rot. Bonds2

About (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid

(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid (PubChem CID 165413978) has the molecular formula C36H43NO4 and a molecular weight of 553.74 g/mol. Its IUPAC name is (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
PubChem CID165413978
Molecular FormulaC36H43NO4
Molecular Weight553.74 g/mol
Exact Mass553.32
IUPAC Name(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(c5c[nH]c6ccccc56)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C36H43NO4/c1-32-10-11-33(2,31(40)41)19-30(32)36(5)15-13-34(3)25-18-28(39)27(38)16-23(25)22(17-29(34)35(36,4)14-12-32)24-20-37-26-9-7-6-8-21(24)26/h6-9,16-18,20,22,30,37-39H,10-15,19H2,1-5H3,(H,40,41)/t22?,30-,32-,33-,34+,35-,36+/m1/s1
InChIKeyKENQCOPHMXVYNN-BOZYAPACSA-N
XLogP8.41
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid (CID 165413978) is (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid is C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(c5c[nH]c6ccccc56)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The InChIKey is KENQCOPHMXVYNN-BOZYAPACSA-N. The full InChI is InChI=1S/C36H43NO4/c1-32-10-11-33(2,31(40)41)19-30(32)36(5)15-13-34(3)25-18-28(39)27(38)16-23(25)22(17-29(34)35(36,4)14-12-32)24-20-37-26-9-7-6-8-21(24)26/h6-9,16-18,20,22,30,37-39H,10-15,19H2,1-5H3,(H,40,41)/t22?,30-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid has a molecular weight of 553.74 g/mol, XLogP of 8.41, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 165413978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).