(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

C38H49NO5 — CID 145435966

IUPAC(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
SMILESCOc1cccc2[nH]cc([C@@H]3C=C4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@@H](C)CC[C@]6(C)CC[C@]45C)c4cc(O)c(O)c(C)c43)c12.O=CO
InChIInChI=1S/C37H47NO3.CH2O2/c1-21-11-12-34(3)13-15-37(6)30-18-23(24-20-38-26-9-8-10-28(41-7)32(24)26)31-22(2)33(40)27(39)19-25(31)35(30,4)14-16-36(37,5)29(34)17-21;2-1-3/h8-10,18-21,23,29,38-40H,11-17H2,1-7H3;1H,(H,2,3)/t21-,23-,29+,34+,35-,36-,37+;/m0./s1
InChIKeyIEYILFMHPBXYRB-SSOCPGLLSA-N
MW599.81 g/mol
LogP8.97
Rot. Bonds2

About (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

(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 (PubChem CID 145435966) has the molecular formula C38H49NO5 and a molecular weight of 599.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145435966
Molecular FormulaC38H49NO5
Molecular Weight599.81 g/mol
Exact Mass599.36
IUPAC Name(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
SMILESCOc1cccc2[nH]cc([C@@H]3C=C4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@@H](C)CC[C@]6(C)CC[C@]45C)c4cc(O)c(O)c(C)c43)c12.O=CO
InChIInChI=1S/C37H47NO3.CH2O2/c1-21-11-12-34(3)13-15-37(6)30-18-23(24-20-38-26-9-8-10-28(41-7)32(24)26)31-22(2)33(40)27(39)19-25(31)35(30,4)14-16-36(37,5)29(34)17-21;2-1-3/h8-10,18-21,23,29,38-40H,11-17H2,1-7H3;1H,(H,2,3)/t21-,23-,29+,34+,35-,36-,37+;/m0./s1
InChIKeyIEYILFMHPBXYRB-SSOCPGLLSA-N
XLogP8.97
TPSA102.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.81
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
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
(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,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)-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,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
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,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
methyl 3-[[(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-sulfanyl-3,4,5,6,8,13,14,14b-octahydro-1H-picen-2-yl]carbamoylamino]oxetane-3-carboxylate
CID 171662250
(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
(6aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;ethane
CID 145300916

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2[nH]cc([C@@H]3C=C4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@@H](C)CC[C@]6(C)CC[C@]45C)c4cc(O)c(O)c(C)c43)c12.O=CO.
What is the InChIKey of (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?
The InChIKey is IEYILFMHPBXYRB-SSOCPGLLSA-N. The full InChI is InChI=1S/C37H47NO3.CH2O2/c1-21-11-12-34(3)13-15-37(6)30-18-23(24-20-38-26-9-8-10-28(41-7)32(24)26)31-22(2)33(40)27(39)19-25(31)35(30,4)14-16-36(37,5)29(34)17-21;2-1-3/h8-10,18-21,23,29,38-40H,11-17H2,1-7H3;1H,(H,2,3)/t21-,23-,29+,34+,35-,36-,37+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 599.81 g/mol, XLogP of 8.97, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145435966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).