methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate

C30H40O4 — CID 15720151

IUPACmethyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@@](C)(CC=C4c5cc(O)c(O)c(C)c5C=C[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H40O4/c1-18-19-8-10-28(4)21(20(19)16-22(31)24(18)32)9-11-29(5)23-17-27(3,25(33)34-7)13-12-26(23,2)14-15-30(28,29)6/h8-10,16,23,31-32H,11-15,17H2,1-7H3/t23-,26-,27-,28-,29+,30-/m1/s1
InChIKeyZNQFUVKAKSTVGH-ANSCHSPDSA-N
MW464.65 g/mol
LogP7.02
Rot. Bonds1

About methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate

methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate (PubChem CID 15720151) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate
PubChem CID15720151
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Namemethyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@@](C)(CC=C4c5cc(O)c(O)c(C)c5C=C[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H40O4/c1-18-19-8-10-28(4)21(20(19)16-22(31)24(18)32)9-11-29(5)23-17-27(3,25(33)34-7)13-12-26(23,2)14-15-30(28,29)6/h8-10,16,23,31-32H,11-15,17H2,1-7H3/t23-,26-,27-,28-,29+,30-/m1/s1
InChIKeyZNQFUVKAKSTVGH-ANSCHSPDSA-N
XLogP7.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate with MolForge

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Related Compounds

methyl 10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate
CID 163084565
N-[(14S,15S,18S,21R,23R,24S)-10,14,15,18,21,24-hexamethyl-5,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(26),2,4,6,8,10,12-heptaen-21-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 163196409
(2R,4aS,6aS,6bS,14aS,14bR)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid
CID 56958609
(2R,4aS,6aS,6bS,14aS,14bS)-2,4a,6a,6b,9,14a-hexamethyl-10,11-dioxo-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid
CID 76764368
methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 102207973
(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
methyl (2R,4aS,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 163966703
methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-7,8-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 102207978
dimethyl (3S,8R,11S,14R,16R,17S,20R,24S,29R,32S,35R,38S,41R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate
CID 10677283
methyl (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 10928927
(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
methyl (2S,4aS,6aS,6aR,14aS,14bS)-11-[[(4S,6aR,6bS,8aR,11S,12aS,14aR)-11-methoxycarbonyl-4,6a,6b,8a,11,14a-hexamethyl-2,3-dioxo-7,8,9,10,12,12a,13,14-octahydropicen-4-yl]oxy]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 162979215

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate?
The IUPAC name of methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate (CID 15720151) is methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate.
What is the SMILES notation for methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate?
The canonical SMILES for methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate is COC(=O)[C@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@@](C)(CC=C4c5cc(O)c(O)c(C)c5C=C[C@]43C)[C@@H]2C1.
What is the InChIKey of methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate?
The InChIKey is ZNQFUVKAKSTVGH-ANSCHSPDSA-N. The full InChI is InChI=1S/C30H40O4/c1-18-19-8-10-28(4)21(20(19)16-22(31)24(18)32)9-11-29(5)23-17-27(3,25(33)34-7)13-12-26(23,2)14-15-30(28,29)6/h8-10,16,23,31-32H,11-15,17H2,1-7H3/t23-,26-,27-,28-,29+,30-/m1/s1.
What are the key properties of methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate?
methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate has a molecular weight of 464.65 g/mol, XLogP of 7.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 15720151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).