(3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol

C50H66O4 — CID 10532981

IUPAC(3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
SMILESCOc1ccc(C(OC[C@]2(C)C3CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)C[C@@H](O)[C@]6(C)CC[C@]54C)[C@@]3(C)CC[C@@H]2O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C50H66O4/c1-44(2)31-39-38-23-24-41-46(4)27-26-42(51)47(5,40(46)25-28-49(41,7)48(38,6)30-29-45(39,3)43(52)32-44)33-54-50(34-15-11-9-12-16-34,35-17-13-10-14-18-35)36-19-21-37(53-8)22-20-36/h9-23,39-43,51-52H,24-33H2,1-8H3/t39-,40?,41+,42-,43+,45+,46-,47+,48+,49+/m0/s1
InChIKeyJWALAUCRLRWKGD-BXMFZFDRSA-N
MW731.07 g/mol
LogP11.14
Rot. Bonds7

About (3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol

(3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol (PubChem CID 10532981) has the molecular formula C50H66O4 and a molecular weight of 731.07 g/mol. Its IUPAC name is (3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol.

Molecular Properties

Compound Name(3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
PubChem CID10532981
Molecular FormulaC50H66O4
Molecular Weight731.07 g/mol
Exact Mass730.50
IUPAC Name(3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
SMILESCOc1ccc(C(OC[C@]2(C)C3CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)C[C@@H](O)[C@]6(C)CC[C@]54C)[C@@]3(C)CC[C@@H]2O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C50H66O4/c1-44(2)31-39-38-23-24-41-46(4)27-26-42(51)47(5,40(46)25-28-49(41,7)48(38,6)30-29-45(39,3)43(52)32-44)33-54-50(34-15-11-9-12-16-34,35-17-13-10-14-18-35)36-19-21-37(53-8)22-20-36/h9-23,39-43,51-52H,24-33H2,1-8H3/t39-,40?,41+,42-,43+,45+,46-,47+,48+,49+/m0/s1
InChIKeyJWALAUCRLRWKGD-BXMFZFDRSA-N
XLogP11.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.07
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol with MolForge

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Related Compounds

4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
CID 18362904
(3S,4aS,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
CID 51652145
(3S,4R,6aR,6bS,8aR,9S,10R,12aR,14aR,14bR)-4-(hydroxymethyl)-9,10-dimethoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 21136241
4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 18362921
(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 20696442
4-[[(4R,4aR,6aS,6bR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxymethyl]benzoic acid
CID 53251633
[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] propanoate
CID 20696446
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 10456880
(3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 53252094
[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-phenylmethoxyacetate
CID 21136253
10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 14240904
(3R,4aS,6aR,6bS,8S,8aS,12aS,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-tetradecahydropicene-3,8-diol
CID 162928195

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol?
The IUPAC name of (3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol (CID 10532981) is (3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol.
What is the SMILES notation for (3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol?
The canonical SMILES for (3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol is COc1ccc(C(OC[C@]2(C)C3CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)C[C@@H](O)[C@]6(C)CC[C@]54C)[C@@]3(C)CC[C@@H]2O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol?
The InChIKey is JWALAUCRLRWKGD-BXMFZFDRSA-N. The full InChI is InChI=1S/C50H66O4/c1-44(2)31-39-38-23-24-41-46(4)27-26-42(51)47(5,40(46)25-28-49(41,7)48(38,6)30-29-45(39,3)43(52)32-44)33-54-50(34-15-11-9-12-16-34,35-17-13-10-14-18-35)36-19-21-37(53-8)22-20-36/h9-23,39-43,51-52H,24-33H2,1-8H3/t39-,40?,41+,42-,43+,45+,46-,47+,48+,49+/m0/s1.
What are the key properties of (3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol?
(3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol has a molecular weight of 731.07 g/mol, XLogP of 11.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol is sourced from PubChem (CID 10532981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).