(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid

C40H54O6 — CID 162941549

IUPAC(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid
SMILESCOc1cc(C=CC(=O)O[C@H]2CC[C@]3(C)C4=CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]5(C)C4=CC[C@H]3C2(C)C)ccc1O
InChIInChI=1S/C40H54O6/c1-35(2)30-13-11-27-26(15-18-40(7)31-24-37(4,34(43)44)20-19-36(31,3)21-22-39(27,40)6)38(30,5)17-16-32(35)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-12,14-15,23,30-32,41H,13,16-22,24H2,1-8H3,(H,43,44)/t30-,31+,32-,36+,37+,38+,39+,40-/m0/s1
InChIKeyMKXOPSSUNSEZJV-GMVAXLRSSA-N
MW630.87 g/mol
LogP9.13
Rot. Bonds5

About (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid

(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid (PubChem CID 162941549) has the molecular formula C40H54O6 and a molecular weight of 630.87 g/mol. Its IUPAC name is (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid
PubChem CID162941549
Molecular FormulaC40H54O6
Molecular Weight630.87 g/mol
Exact Mass630.39
IUPAC Name(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid
SMILESCOc1cc(C=CC(=O)O[C@H]2CC[C@]3(C)C4=CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]5(C)C4=CC[C@H]3C2(C)C)ccc1O
InChIInChI=1S/C40H54O6/c1-35(2)30-13-11-27-26(15-18-40(7)31-24-37(4,34(43)44)20-19-36(31,3)21-22-39(27,40)6)38(30,5)17-16-32(35)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-12,14-15,23,30-32,41H,13,16-22,24H2,1-8H3,(H,43,44)/t30-,31+,32-,36+,37+,38+,39+,40-/m0/s1
InChIKeyMKXOPSSUNSEZJV-GMVAXLRSSA-N
XLogP9.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 163028976
[(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11192718
10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 74342503
10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 75049589
[(3S,4aS,6aR,6bS,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 73294701
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315483
[(3S,4aR,6aR,6bS,11S,12R,12aR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 73294704
[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11284754
[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102147414
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162974168
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 162919464
[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 14167354

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid (CID 162941549) is (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid.
What is the SMILES notation for (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid is COc1cc(C=CC(=O)O[C@H]2CC[C@]3(C)C4=CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]5(C)C4=CC[C@H]3C2(C)C)ccc1O.
What is the InChIKey of (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid?
The InChIKey is MKXOPSSUNSEZJV-GMVAXLRSSA-N. The full InChI is InChI=1S/C40H54O6/c1-35(2)30-13-11-27-26(15-18-40(7)31-24-37(4,34(43)44)20-19-36(31,3)21-22-39(27,40)6)38(30,5)17-16-32(35)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-12,14-15,23,30-32,41H,13,16-22,24H2,1-8H3,(H,43,44)/t30-,31+,32-,36+,37+,38+,39+,40-/m0/s1.
What are the key properties of (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid?
(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid has a molecular weight of 630.87 g/mol, XLogP of 9.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid is sourced from PubChem (CID 162941549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).