4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene

C46H76FNO2 — CID 144944698

About 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene

4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene (PubChem CID 144944698) has the molecular formula C46H76FNO2 and a molecular weight of 694.12 g/mol. Its IUPAC name is 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene.

Molecular Properties

• Compound Name: 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene
• PubChem CID: 144944698
• Molecular Formula: C46H76FNO2
• Molecular Weight: 694.12 g/mol
• Exact Mass: 693.59
• IUPAC Name: 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene
• SMILES: C=CC.CC.CC1(C)C(C2=CCC(C=O)CC2)=CCC2(C)C1CCC1(C)C3CCC4(N)CCCC4C3CCC12.CF.COCC1=CC=CCC1
• InChI: InChI=1S/C32H49NO.C8H12O.C3H6.C2H6.CH3F/c1-29(2)24(22-9-7-21(20-34)8-10-22)13-17-31(4)27(29)15-18-30(3)25-14-19-32(33)16-5-6-26(32)23(25)11-12-28(30)31;1-9-7-8-5-3-2-4-6-8;1-3-2;2*1-2/h9,13,20-21,23,25-28H,5-8,10-12,14-19,33H2,1-4H3;2-3,5H,4,6-7H2,1H3;3H,1H2,2H3;1-2H3;1H3
• InChIKey: SIJMCSHWDBRJLO-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.12
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene?

The IUPAC name of 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene (CID 144944698) is 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene.

What is the SMILES notation for 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene?

The canonical SMILES for 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene is C=CC.CC.CC1(C)C(C2=CCC(C=O)CC2)=CCC2(C)C1CCC1(C)C3CCC4(N)CCCC4C3CCC12.CF.COCC1=CC=CCC1.

What is the InChIKey of 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene?

The InChIKey is SIJMCSHWDBRJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO.C8H12O.C3H6.C2H6.CH3F/c1-29(2)24(22-9-7-21(20-34)8-10-22)13-17-31(4)27(29)15-18-30(3)25-14-19-32(33)16-5-6-26(32)23(25)11-12-28(30)31;1-9-7-8-5-3-2-4-6-8;1-3-2;2*1-2/h9,13,20-21,23,25-28H,5-8,10-12,14-19,33H2,1-4H3;2-3,5H,4,6-7H2,1H3;3H,1H2,2H3;1-2H3;1H3.

What are the key properties of 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene?

4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene has a molecular weight of 694.12 g/mol, XLogP of 12.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3a-amino-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-ene-1-carbaldehyde;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene is sourced from PubChem (CID 144944698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).