(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

C38H47NO4 — CID 153446226

IUPAC(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
SMILESCc1ccc2[nH]cc([C@@H]3C=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)c(C)c43)c2c1
InChIInChI=1S/C38H47NO4/c1-21-8-9-27-23(16-21)25(20-39-27)24-17-29-36(5,26-18-28(40)32(41)22(2)31(24)26)13-15-38(7)30-19-35(4,33(42)43)11-10-34(30,3)12-14-37(29,38)6/h8-9,16-18,20,24,30,39-41H,10-15,19H2,1-7H3,(H,42,43)/t24-,30+,34+,35+,36-,37+,38-/m0/s1
InChIKeyQTYOUVJOHIWXLI-CQYCNAHTSA-N
MW581.80 g/mol
LogP9.02
Rot. Bonds2

About (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

(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 (PubChem CID 153446226) has the molecular formula C38H47NO4 and a molecular weight of 581.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153446226
Molecular FormulaC38H47NO4
Molecular Weight581.80 g/mol
Exact Mass581.35
IUPAC Name(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
SMILESCc1ccc2[nH]cc([C@@H]3C=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)c(C)c43)c2c1
InChIInChI=1S/C38H47NO4/c1-21-8-9-27-23(16-21)25(20-39-27)24-17-29-36(5,26-18-28(40)32(41)22(2)31(24)26)13-15-38(7)30-19-35(4,33(42)43)11-10-34(30,3)12-14-37(29,38)6/h8-9,16-18,20,24,30,39-41H,10-15,19H2,1-7H3,(H,42,43)/t24-,30+,34+,35+,36-,37+,38-/m0/s1
InChIKeyQTYOUVJOHIWXLI-CQYCNAHTSA-N
XLogP9.02
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 59.02
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,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 with MolForge

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Related Compounds

(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)-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
(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
(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-8-[(1S)-1-hydroxyethyl]-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 162934494
sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate
CID 42630195
(2R,4aS,6aS,6aS,14aS,14bR)-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 10411574
(6aS,6bS,8aS,11R,12aR,14aR)-2,3-dihydroxy-11-methoxycarbonyl-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonic acid
CID 59546534
(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
(2R,4aS,6aR,6aS,14aS,14bR)-8-acetylsulfanyl-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 145301075
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2[nH]cc([C@@H]3C=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)c(C)c43)c2c1.
What is the InChIKey of (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?
The InChIKey is QTYOUVJOHIWXLI-CQYCNAHTSA-N. The full InChI is InChI=1S/C38H47NO4/c1-21-8-9-27-23(16-21)25(20-39-27)24-17-29-36(5,26-18-28(40)32(41)22(2)31(24)26)13-15-38(7)30-19-35(4,33(42)43)11-10-34(30,3)12-14-37(29,38)6/h8-9,16-18,20,24,30,39-41H,10-15,19H2,1-7H3,(H,42,43)/t24-,30+,34+,35+,36-,37+,38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 581.80 g/mol, XLogP of 9.02, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153446226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).