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

C37H45NO5 — CID 165414181

IUPAC(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(5-methoxy-1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
SMILESCOc1ccc2[nH]cc(C3C=C4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)c4cc(O)c(O)cc43)c2c1
InChIInChI=1S/C37H45NO5/c1-33-9-10-34(2,32(41)42)19-31(33)37(5)14-12-35(3)26-18-29(40)28(39)16-23(26)22(17-30(35)36(37,4)13-11-33)25-20-38-27-8-7-21(43-6)15-24(25)27/h7-8,15-18,20,22,31,38-40H,9-14,19H2,1-6H3,(H,41,42)/t22?,31-,33-,34-,35+,36-,37+/m1/s1
InChIKeyJLUDRZCVHJSXOQ-QMJSSJOLSA-N
MW583.77 g/mol
LogP8.41
Rot. Bonds3

About (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(5-methoxy-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-(5-methoxy-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 165414181) has the molecular formula C37H45NO5 and a molecular weight of 583.77 g/mol. Its IUPAC name is (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(5-methoxy-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-(5-methoxy-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 CID165414181
Molecular FormulaC37H45NO5
Molecular Weight583.77 g/mol
Exact Mass583.33
IUPAC Name(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(5-methoxy-1H-indol-3-yl)-2,4a,6a,6a,14a-pentamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
SMILESCOc1ccc2[nH]cc(C3C=C4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)c4cc(O)c(O)cc43)c2c1
InChIInChI=1S/C37H45NO5/c1-33-9-10-34(2,32(41)42)19-31(33)37(5)14-12-35(3)26-18-29(40)28(39)16-23(26)22(17-30(35)36(37,4)13-11-33)25-20-38-27-8-7-21(43-6)15-24(25)27/h7-8,15-18,20,22,31,38-40H,9-14,19H2,1-6H3,(H,41,42)/t22?,31-,33-,34-,35+,36-,37+/m1/s1
InChIKeyJLUDRZCVHJSXOQ-QMJSSJOLSA-N
XLogP8.41
TPSA102.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(5-methoxy-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-(5-methoxy-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-(5-methoxy-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 165414181) is (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(5-methoxy-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-(5-methoxy-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-(5-methoxy-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 COc1ccc2[nH]cc(C3C=C4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)c4cc(O)c(O)cc43)c2c1.
What is the InChIKey of (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(5-methoxy-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 JLUDRZCVHJSXOQ-QMJSSJOLSA-N. The full InChI is InChI=1S/C37H45NO5/c1-33-9-10-34(2,32(41)42)19-31(33)37(5)14-12-35(3)26-18-29(40)28(39)16-23(26)22(17-30(35)36(37,4)13-11-33)25-20-38-27-8-7-21(43-6)15-24(25)27/h7-8,15-18,20,22,31,38-40H,9-14,19H2,1-6H3,(H,41,42)/t22?,31-,33-,34-,35+,36-,37+/m1/s1.
What are the key properties of (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(5-methoxy-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-(5-methoxy-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 583.77 g/mol, XLogP of 8.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-8-(5-methoxy-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 165414181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).