(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

C35H60O6 — CID 10816996

IUPAC(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
SMILESCOC[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)[C@@H](OC)[C@H](OC)[C@]5(COC)[C@H](OC)C[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C35H60O6/c1-30(2)18-23-22-12-13-25-31(3)16-15-26(36)32(4,20-37-7)24(31)14-17-33(25,5)34(22,6)19-27(39-9)35(23,21-38-8)29(41-11)28(30)40-10/h12,23-29,36H,13-21H2,1-11H3/t23-,24+,25+,26-,27+,28-,29-,31-,32+,33+,34+,35-/m0/s1
InChIKeyWQTMKAWQRLWKBY-FKIKGKPASA-N
MW576.86 g/mol
LogP6.30
Rot. Bonds7

About (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol (PubChem CID 10816996) has the molecular formula C35H60O6 and a molecular weight of 576.86 g/mol. Its IUPAC name is (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol.

Molecular Properties

Compound Name(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
PubChem CID10816996
Molecular FormulaC35H60O6
Molecular Weight576.86 g/mol
Exact Mass576.44
IUPAC Name(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
SMILESCOC[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)[C@@H](OC)[C@H](OC)[C@]5(COC)[C@H](OC)C[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C35H60O6/c1-30(2)18-23-22-12-13-25-31(3)16-15-26(36)32(4,20-37-7)24(31)14-17-33(25,5)34(22,6)19-27(39-9)35(23,21-38-8)29(41-11)28(30)40-10/h12,23-29,36H,13-21H2,1-11H3/t23-,24+,25+,26-,27+,28-,29-,31-,32+,33+,34+,35-/m0/s1
InChIKeyWQTMKAWQRLWKBY-FKIKGKPASA-N
XLogP6.30
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 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,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
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate
CID 123827599
3-methoxy-4-(methoxymethyl)-4,6a,6b,8a,9,9,11,11,14b-nonamethyl-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picene
CID 20696500
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
CID 70936795
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate
CID 123916972
[(4aR,6aR,6aS,6bR,8aR,9S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
CID 101426287
[(3R,4R,4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate
CID 162878307
(3S,4R,4aR,6aR,6bS,8S,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-tetradecahydropicene-3,8-diol
CID 13322806
(3S,4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,5,10-triol
CID 15560302
[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
CID 46888250
(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-9-ethoxy-4-(hydroxymethyl)-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 20696432

Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?
The IUPAC name of (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-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 10816996) is (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol.
What is the SMILES notation for (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?
The canonical SMILES for (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol is COC[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)[C@@H](OC)[C@H](OC)[C@]5(COC)[C@H](OC)C[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?
The InChIKey is WQTMKAWQRLWKBY-FKIKGKPASA-N. The full InChI is InChI=1S/C35H60O6/c1-30(2)18-23-22-12-13-25-31(3)16-15-26(36)32(4,20-37-7)24(31)14-17-33(25,5)34(22,6)19-27(39-9)35(23,21-38-8)29(41-11)28(30)40-10/h12,23-29,36H,13-21H2,1-11H3/t23-,24+,25+,26-,27+,28-,29-,31-,32+,33+,34+,35-/m0/s1.
What are the key properties of (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?
(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol has a molecular weight of 576.86 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trimethoxy-4,8a-bis(methoxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol is sourced from PubChem (CID 10816996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).