trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C29H45NO3 — CID 90736399

About trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 90736399) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 90736399
• Molecular Formula: C29H45NO3
• Molecular Weight: 455.68 g/mol
• Exact Mass: 455.34
• IUPAC Name: trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CCCC(N=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C29H45NO3/c1-19(9-7-11-27(30-33)28(3,4)5)24-14-15-25-21(10-8-16-29(24,25)6)12-13-22-17-23(31)18-26(32)20(22)2/h12-14,19,23,25-27,31-32H,2,7-11,15-18H2,1,3-6H3/t19-,23-,25+,26+,27?,29-/m1/s1
• InChIKey: JYSGTLRYADKFEL-HGKQHSEPSA-N
• XLogP: 7.03
• TPSA: 69.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.68
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 90736399) is trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CCCC(N=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is JYSGTLRYADKFEL-HGKQHSEPSA-N. The full InChI is InChI=1S/C29H45NO3/c1-19(9-7-11-27(30-33)28(3,4)5)24-14-15-25-21(10-8-16-29(24,25)6)12-13-22-17-23(31)18-26(32)20(22)2/h12-14,19,23,25-27,31-32H,2,7-11,15-18H2,1,3-6H3/t19-,23-,25+,26+,27?,29-/m1/s1.

What are the key properties of trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 455.68 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-nitrosooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 90736399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).