(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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

C44H63NO3 — CID 53252093

IUPAC(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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
SMILESCC1(C)C[C@@H](OCc2ccc(CNc3ccccc3)cc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C44H63NO3/c1-39(2)25-34-33-17-18-36-41(4)21-20-37(47)42(5,29-46)35(41)19-22-44(36,7)43(33,6)24-23-40(34,3)38(26-39)48-28-31-15-13-30(14-16-31)27-45-32-11-9-8-10-12-32/h8-17,34-38,45-47H,18-29H2,1-7H3/t34-,35?,36?,37-,38+,40+,41-,42+,43+,44+/m0/s1
InChIKeyQNHFMXIUDQNUAN-WLJRHLRJSA-N
MW653.99 g/mol
LogP9.95
Rot. Bonds7

About (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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

(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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 (PubChem CID 53252093) has the molecular formula C44H63NO3 and a molecular weight of 653.99 g/mol. Its IUPAC name is (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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.

Molecular Properties

Compound Name(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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
PubChem CID53252093
Molecular FormulaC44H63NO3
Molecular Weight653.99 g/mol
Exact Mass653.48
IUPAC Name(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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
SMILESCC1(C)C[C@@H](OCc2ccc(CNc3ccccc3)cc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C44H63NO3/c1-39(2)25-34-33-17-18-36-41(4)21-20-37(47)42(5,29-46)35(41)19-22-44(36,7)43(33,6)24-23-40(34,3)38(26-39)48-28-31-15-13-30(14-16-31)27-45-32-11-9-8-10-12-32/h8-17,34-38,45-47H,18-29H2,1-7H3/t34-,35?,36?,37-,38+,40+,41-,42+,43+,44+/m0/s1
InChIKeyQNHFMXIUDQNUAN-WLJRHLRJSA-N
XLogP9.95
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.99
LogP ≤ 59.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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 with MolForge

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Related Compounds

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
4-[[(4R,4aR,6aR,6aS,6bR,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]oxymethyl]benzaldehyde
CID 88959343
(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
[(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
(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
(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
[(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,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,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
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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?
The IUPAC name of (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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 53252093) is (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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.
What is the SMILES notation for (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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?
The canonical SMILES for (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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 is CC1(C)C[C@@H](OCc2ccc(CNc3ccccc3)cc2)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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?
The InChIKey is QNHFMXIUDQNUAN-WLJRHLRJSA-N. The full InChI is InChI=1S/C44H63NO3/c1-39(2)25-34-33-17-18-36-41(4)21-20-37(47)42(5,29-46)35(41)19-22-44(36,7)43(33,6)24-23-40(34,3)38(26-39)48-28-31-15-13-30(14-16-31)27-45-32-11-9-8-10-12-32/h8-17,34-38,45-47H,18-29H2,1-7H3/t34-,35?,36?,37-,38+,40+,41-,42+,43+,44+/m0/s1.
What are the key properties of (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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?
(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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 has a molecular weight of 653.99 g/mol, XLogP of 9.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-[[4-(anilinomethyl)phenyl]methoxy]-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 is sourced from PubChem (CID 53252093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).