(6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol

C33H49NO2 — CID 66583430

IUPAC(6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol
SMILESCc1c(O)c(O)cc2c1C=CC1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CN4CCCC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H49NO2/c1-22-23-9-10-26-31(4,24(23)19-25(35)28(22)36)14-16-33(6)27-20-29(2,21-34-17-7-8-18-34)11-12-30(27,3)13-15-32(26,33)5/h9-10,19,26-27,35-36H,7-8,11-18,20-21H2,1-6H3/t26?,27-,29-,30-,31+,32-,33+/m1/s1
InChIKeyBCGKBAZPJHRTKF-VNQUGBBCSA-N
MW491.76 g/mol
LogP7.82
Rot. Bonds2

About (6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol

(6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol (PubChem CID 66583430) has the molecular formula C33H49NO2 and a molecular weight of 491.76 g/mol. Its IUPAC name is (6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol.

Molecular Properties

Compound Name(6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol
PubChem CID66583430
Molecular FormulaC33H49NO2
Molecular Weight491.76 g/mol
Exact Mass491.38
IUPAC Name(6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol
SMILESCc1c(O)c(O)cc2c1C=CC1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CN4CCCC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H49NO2/c1-22-23-9-10-26-31(4,24(23)19-25(35)28(22)36)14-16-33(6)27-20-29(2,21-34-17-7-8-18-34)11-12-30(27,3)13-15-32(26,33)5/h9-10,19,26-27,35-36H,7-8,11-18,20-21H2,1-6H3/t26?,27-,29-,30-,31+,32-,33+/m1/s1
InChIKeyBCGKBAZPJHRTKF-VNQUGBBCSA-N
XLogP7.82
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol?
The IUPAC name of (6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol (CID 66583430) is (6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol.
What is the SMILES notation for (6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol?
The canonical SMILES for (6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol is Cc1c(O)c(O)cc2c1C=CC1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CN4CCCC4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol?
The InChIKey is BCGKBAZPJHRTKF-VNQUGBBCSA-N. The full InChI is InChI=1S/C33H49NO2/c1-22-23-9-10-26-31(4,24(23)19-25(35)28(22)36)14-16-33(6)27-20-29(2,21-34-17-7-8-18-34)11-12-30(27,3)13-15-32(26,33)5/h9-10,19,26-27,35-36H,7-8,11-18,20-21H2,1-6H3/t26?,27-,29-,30-,31+,32-,33+/m1/s1.
What are the key properties of (6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol?
(6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol has a molecular weight of 491.76 g/mol, XLogP of 7.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,6bR,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydro-6aH-picene-2,3-diol is sourced from PubChem (CID 66583430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).