(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene

C38H58O2 — CID 20696481

IUPAC(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
SMILESCOC[C@@]1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H58O2/c1-33(2)20-21-34(3)22-23-37(6)28(29(34)24-33)14-15-31-35(4)18-17-32(40-25-27-12-10-9-11-13-27)36(5,26-39-8)30(35)16-19-38(31,37)7/h9-14,29-32H,15-26H2,1-8H3/t29-,30?,31-,32+,34-,35+,36+,37-,38-/m1/s1
InChIKeyRMNMDLPVSIBUDU-WHBJGCONSA-N
MW546.88 g/mol
LogP10.02
Rot. Bonds5

About (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene

(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene (PubChem CID 20696481) has the molecular formula C38H58O2 and a molecular weight of 546.88 g/mol. Its IUPAC name is (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene.

Molecular Properties

Compound Name(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
PubChem CID20696481
Molecular FormulaC38H58O2
Molecular Weight546.88 g/mol
Exact Mass546.44
IUPAC Name(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
SMILESCOC[C@@]1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H58O2/c1-33(2)20-21-34(3)22-23-37(6)28(29(34)24-33)14-15-31-35(4)18-17-32(40-25-27-12-10-9-11-13-27)36(5,26-39-8)30(35)16-19-38(31,37)7/h9-14,29-32H,15-26H2,1-8H3/t29-,30?,31-,32+,34-,35+,36+,37-,38-/m1/s1
InChIKeyRMNMDLPVSIBUDU-WHBJGCONSA-N
XLogP10.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene with MolForge

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Related Compounds

(3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 21136287
[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methanol
CID 15908349
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
(3S,4S,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-ol
CID 21136263
(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-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 102484852
(3S,6aR,6bS,8aR,12aS,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
CID 24810892
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,9R,12aS,14aR,14bR)-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
CID 10530633
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,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
2,7,7,10,14,15,18,21,21-nonamethyl-19-phenylmethoxy-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene
CID 70800724

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene?
The IUPAC name of (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene (CID 20696481) is (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene.
What is the SMILES notation for (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene?
The canonical SMILES for (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene is COC[C@@]1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene?
The InChIKey is RMNMDLPVSIBUDU-WHBJGCONSA-N. The full InChI is InChI=1S/C38H58O2/c1-33(2)20-21-34(3)22-23-37(6)28(29(34)24-33)14-15-31-35(4)18-17-32(40-25-27-12-10-9-11-13-27)36(5,26-39-8)30(35)16-19-38(31,37)7/h9-14,29-32H,15-26H2,1-8H3/t29-,30?,31-,32+,34-,35+,36+,37-,38-/m1/s1.
What are the key properties of (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene?
(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene has a molecular weight of 546.88 g/mol, XLogP of 10.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(methoxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-3-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene is sourced from PubChem (CID 20696481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).