1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

C60H96O5 — CID 123934851

About 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde (PubChem CID 123934851) has the molecular formula C60H96O5 and a molecular weight of 897.42 g/mol. Its IUPAC name is 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde.

Molecular Properties

• Compound Name: 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
• PubChem CID: 123934851
• Molecular Formula: C60H96O5
• Molecular Weight: 897.42 g/mol
• Exact Mass: 896.73
• IUPAC Name: 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
• SMILES: C=C(COC1CCC2(C)C(CCC3(C)C2CCC2C4C(C(C)C=O)CCC4(CO)CCC23C)C1(C)C)C1CCC2(C=O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C60H96O5/c1-37(33-61)39-17-27-59(35-62)31-29-55(9)41(49(39)59)13-16-46-54(8)24-22-48(52(5,6)44(54)20-26-58(46,55)12)65-34-38(2)40-18-28-60(36-63)32-30-56(10)42(50(40)60)14-15-45-53(7)23-21-47(64)51(3,4)43(53)19-25-57(45,56)11/h33,36-37,39-50,62,64H,2,13-32,34-35H2,1,3-12H3
• InChIKey: LDDIKKSVFPXJCJ-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.42
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde?

The IUPAC name of 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde (CID 123934851) is 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde.

What is the SMILES notation for 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde?

The canonical SMILES for 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde is C=C(COC1CCC2(C)C(CCC3(C)C2CCC2C4C(C(C)C=O)CCC4(CO)CCC23C)C1(C)C)C1CCC2(C=O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde?

The InChIKey is LDDIKKSVFPXJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H96O5/c1-37(33-61)39-17-27-59(35-62)31-29-55(9)41(49(39)59)13-16-46-54(8)24-22-48(52(5,6)44(54)20-26-58(46,55)12)65-34-38(2)40-18-28-60(36-63)32-30-56(10)42(50(40)60)14-15-45-53(7)23-21-47(64)51(3,4)43(53)19-25-57(45,56)11/h33,36-37,39-50,62,64H,2,13-32,34-35H2,1,3-12H3.

What are the key properties of 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde?

1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde has a molecular weight of 897.42 g/mol, XLogP of 13.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde is sourced from PubChem (CID 123934851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).