(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

C37H44FNO4 — CID 153446221

IUPAC(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
SMILESCc1c(O)c(O)cc2c1[C@H](c1c[nH]c3ccc(F)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/C37H44FNO4/c1-20-30-23(24-19-39-26-8-7-21(38)15-22(24)26)16-28-35(4,25(30)17-27(40)31(20)41)12-14-37(6)29-18-34(3,32(42)43)10-9-33(29,2)11-13-36(28,37)5/h7-8,15-17,19,23,29,39-41H,9-14,18H2,1-6H3,(H,42,43)/t23-,29+,33+,34+,35-,36+,37-/m0/s1
InChIKeyBOKDSCUBJABSLW-BYVRZPBPSA-N
MW585.76 g/mol
LogP8.85
Rot. Bonds2

About (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

(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 (PubChem CID 153446221) has the molecular formula C37H44FNO4 and a molecular weight of 585.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153446221
Molecular FormulaC37H44FNO4
Molecular Weight585.76 g/mol
Exact Mass585.33
IUPAC Name(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
SMILESCc1c(O)c(O)cc2c1[C@H](c1c[nH]c3ccc(F)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/C37H44FNO4/c1-20-30-23(24-19-39-26-8-7-21(38)15-22(24)26)16-28-35(4,25(30)17-27(40)31(20)41)12-14-37(6)29-18-34(3,32(42)43)10-9-33(29,2)11-13-36(28,37)5/h7-8,15-17,19,23,29,39-41H,9-14,18H2,1-6H3,(H,42,43)/t23-,29+,33+,34+,35-,36+,37-/m0/s1
InChIKeyBOKDSCUBJABSLW-BYVRZPBPSA-N
XLogP8.85
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 58.85
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'}

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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,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
prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 162644284
(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
(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-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
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
(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 146609688
(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid
CID 129067073
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(O)c(O)cc2c1[C@H](c1c[nH]c3ccc(F)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,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?
The InChIKey is BOKDSCUBJABSLW-BYVRZPBPSA-N. The full InChI is InChI=1S/C37H44FNO4/c1-20-30-23(24-19-39-26-8-7-21(38)15-22(24)26)16-28-35(4,25(30)17-27(40)31(20)41)12-14-37(6)29-18-34(3,32(42)43)10-9-33(29,2)11-13-36(28,37)5/h7-8,15-17,19,23,29,39-41H,9-14,18H2,1-6H3,(H,42,43)/t23-,29+,33+,34+,35-,36+,37-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 585.76 g/mol, XLogP of 8.85, 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)-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 is sourced from PubChem (CID 153446221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).