(6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one

C31H45NO3 — CID 145300949

IUPAC(6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
SMILESCCOC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(N)O)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIInChI=1S/C31H45NO3/c1-8-35-25-19(2)20-9-10-23-29(5,21(20)17-22(25)33)14-16-31(7)24-18-28(4,26(32)34)12-11-27(24,3)13-15-30(23,31)6/h9-10,17,24,26,34H,8,11-16,18,32H2,1-7H3/t24-,26?,27-,28-,29+,30-,31+/m1/s1
InChIKeyVIHAJWAXAOCDGF-KAZOBLPNSA-N
MW479.71 g/mol
LogP6.37
Rot. Bonds3

About (6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one

(6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one (PubChem CID 145300949) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is (6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one.

Molecular Properties

Compound Name(6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
PubChem CID145300949
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC Name(6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
SMILESCCOC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(N)O)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIInChI=1S/C31H45NO3/c1-8-35-25-19(2)20-9-10-23-29(5,21(20)17-22(25)33)14-16-31(7)24-18-28(4,26(32)34)12-11-27(24,3)13-15-30(23,31)6/h9-10,17,24,26,34H,8,11-16,18,32H2,1-7H3/t24-,26?,27-,28-,29+,30-,31+/m1/s1
InChIKeyVIHAJWAXAOCDGF-KAZOBLPNSA-N
XLogP6.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one (CID 145300949) is (6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one.
What is the SMILES notation for (6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The canonical SMILES for (6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one is CCOC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(N)O)CC[C@]5(C)CC[C@]34C)C2=CC1=O.
What is the InChIKey of (6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The InChIKey is VIHAJWAXAOCDGF-KAZOBLPNSA-N. The full InChI is InChI=1S/C31H45NO3/c1-8-35-25-19(2)20-9-10-23-29(5,21(20)17-22(25)33)14-16-31(7)24-18-28(4,26(32)34)12-11-27(24,3)13-15-30(23,31)6/h9-10,17,24,26,34H,8,11-16,18,32H2,1-7H3/t24-,26?,27-,28-,29+,30-,31+/m1/s1.
What are the key properties of (6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
(6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one has a molecular weight of 479.71 g/mol, XLogP of 6.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,6bS,8aS,11R,12aR,14aR)-11-[amino(hydroxy)methyl]-3-ethoxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one is sourced from PubChem (CID 145300949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).