(4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol

C23H33NO5 — CID 10811171

IUPAC(4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
SMILESCC([C@@H]1c2cc(O)c(O)cc2O[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12)[N+](=O)[O-]
InChIInChI=1S/C23H33NO5/c1-13(24(27)28)19-14-11-15(25)16(26)12-17(14)29-23(5)10-7-18-21(2,3)8-6-9-22(18,4)20(19)23/h11-13,18-20,25-26H,6-10H2,1-5H3/t13?,18-,19+,20+,22-,23-/m0/s1
InChIKeyDPLTWIIWGUWAQN-PIELJVDNSA-N
MW403.52 g/mol
LogP5.24
Rot. Bonds2

About (4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol

(4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol (PubChem CID 10811171) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is (4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol.

Molecular Properties

Compound Name(4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
PubChem CID10811171
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name(4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
SMILESCC([C@@H]1c2cc(O)c(O)cc2O[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12)[N+](=O)[O-]
InChIInChI=1S/C23H33NO5/c1-13(24(27)28)19-14-11-15(25)16(26)12-17(14)29-23(5)10-7-18-21(2,3)8-6-9-22(18,4)20(19)23/h11-13,18-20,25-26H,6-10H2,1-5H3/t13?,18-,19+,20+,22-,23-/m0/s1
InChIKeyDPLTWIIWGUWAQN-PIELJVDNSA-N
XLogP5.24
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol with MolForge

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

Launch Full Analysis

Related Compounds

(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one
CID 71447333
[(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate
CID 177269951
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
(4aS,6aS,12aR,12bS)-11-chloro-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
CID 10021720
(1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol
CID 124523229
(1S,4S,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol
CID 97027948
2-(3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-ylidene)butane-1,4-diol
CID 163105655
[(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate
CID 11365453
2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
CID 14830297
1-[(9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]ethanone
CID 59886602
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol?
The IUPAC name of (4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol (CID 10811171) is (4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol.
What is the SMILES notation for (4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol?
The canonical SMILES for (4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol is CC([C@@H]1c2cc(O)c(O)cc2O[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12)[N+](=O)[O-].
What is the InChIKey of (4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol?
The InChIKey is DPLTWIIWGUWAQN-PIELJVDNSA-N. The full InChI is InChI=1S/C23H33NO5/c1-13(24(27)28)19-14-11-15(25)16(26)12-17(14)29-23(5)10-7-18-21(2,3)8-6-9-22(18,4)20(19)23/h11-13,18-20,25-26H,6-10H2,1-5H3/t13?,18-,19+,20+,22-,23-/m0/s1.
What are the key properties of (4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol?
(4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol has a molecular weight of 403.52 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol is sourced from PubChem (CID 10811171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).