(2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid

C38H44N2O4 — CID 138623630

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
SMILESCc1c(O)c(O)cc2c1C(c1c[nH]c3ccc(C#N)cc13)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C38H44N2O4/c1-21-31-24(25-20-40-27-8-7-22(19-39)15-23(25)27)16-29-36(4,26(31)17-28(41)32(21)42)12-14-38(6)30-18-35(3,33(43)44)10-9-34(30,2)11-13-37(29,38)5/h7-8,15-17,20,24,30,40-42H,9-14,18H2,1-6H3,(H,43,44)/t24?,30-,34-,35-,36+,37-,38+/m1/s1
InChIKeyCTIKEARXNUUIPT-WCOBAZLASA-N
MW592.78 g/mol
LogP8.59
Rot. Bonds2

About (2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid

(2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid (PubChem CID 138623630) has the molecular formula C38H44N2O4 and a molecular weight of 592.78 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
PubChem CID138623630
Molecular FormulaC38H44N2O4
Molecular Weight592.78 g/mol
Exact Mass592.33
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
SMILESCc1c(O)c(O)cc2c1C(c1c[nH]c3ccc(C#N)cc13)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C38H44N2O4/c1-21-31-24(25-20-40-27-8-7-22(19-39)15-23(25)27)16-29-36(4,26(31)17-28(41)32(21)42)12-14-38(6)30-18-35(3,33(43)44)10-9-34(30,2)11-13-37(29,38)5/h7-8,15-17,20,24,30,40-42H,9-14,18H2,1-6H3,(H,43,44)/t24?,30-,34-,35-,36+,37-,38+/m1/s1
InChIKeyCTIKEARXNUUIPT-WCOBAZLASA-N
XLogP8.59
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 58.59
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,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid with MolForge

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Related Compounds

(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-(5-methyl-1H-indol-3-yl)-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 153446226
(2R,4aS,6aR,6aS,8R,14aS,14bR)-8-(5-fluoro-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 153446221
(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-(7-methyl-1H-indol-3-yl)-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 138623489
(5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol
CID 145435921
(2R,4aS,6aR,6aS,14aS,14bR)-8-diethoxyphosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-8-diphenoxyphosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-8-di(propan-2-yloxy)phosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 158468613
(5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol;formic acid
CID 145435966
3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole
CID 145435980
3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-6-chloro-1H-indole;formic acid
CID 145435950
(6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol
CID 148561121
(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N,2,4a,6a,6a,14a-hexamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 91190512
[(6aS,6bS,8aS,11R,12aR,14aR)-5-acetylsulfanyl-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-prop-1-en-2-yloxy-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] acetate
CID 146609914
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid (CID 138623630) is (2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid is Cc1c(O)c(O)cc2c1C(c1c[nH]c3ccc(C#N)cc13)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The InChIKey is CTIKEARXNUUIPT-WCOBAZLASA-N. The full InChI is InChI=1S/C38H44N2O4/c1-21-31-24(25-20-40-27-8-7-22(19-39)15-23(25)27)16-29-36(4,26(31)17-28(41)32(21)42)12-14-38(6)30-18-35(3,33(43)44)10-9-34(30,2)11-13-37(29,38)5/h7-8,15-17,20,24,30,40-42H,9-14,18H2,1-6H3,(H,43,44)/t24?,30-,34-,35-,36+,37-,38+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
(2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid has a molecular weight of 592.78 g/mol, XLogP of 8.59, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-8-(5-cyano-1H-indol-3-yl)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 138623630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).