[[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium

C31H51O4+ — CID 163823708

About [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium

[[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium (PubChem CID 163823708) has the molecular formula C31H51O4+ and a molecular weight of 487.75 g/mol. Its IUPAC name is [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium.

Molecular Properties

• Compound Name: [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium
• PubChem CID: 163823708
• Molecular Formula: C31H51O4+
• Molecular Weight: 487.75 g/mol
• Exact Mass: 487.38
• IUPAC Name: [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium
• SMILES: [H]/[O+]=C(\OC)[C@]12CC[C@@H](C(=C)C)[C@@H]1C1CC[C@@H]3[C@@]4(C)CCC(O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C31H50O4/c1-19(2)20-10-15-31(26(34)35-7)17-16-29(5)21(25(20)31)8-9-23-27(3)13-12-24(33)28(4,18-32)22(27)11-14-30(23,29)6/h20-25,32-33H,1,8-18H2,2-7H3/p+1/t20-,21?,22+,23+,24?,25+,27-,28-,29+,30+,31-/m0/s1
• InChIKey: NXPPLPCJEXPKDC-OBHOFVDRSA-O
• XLogP: 6.13
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.75
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium?

The IUPAC name of [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium (CID 163823708) is [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium.

What is the SMILES notation for [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium?

The canonical SMILES for [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium is [H]/[O+]=C(\OC)[C@]12CC[C@@H](C(=C)C)[C@@H]1C1CC[C@@H]3[C@@]4(C)CCC(O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium?

The InChIKey is NXPPLPCJEXPKDC-OBHOFVDRSA-O. The full InChI is InChI=1S/C31H50O4/c1-19(2)20-10-15-31(26(34)35-7)17-16-29(5)21(25(20)31)8-9-23-27(3)13-12-24(33)28(4,18-32)22(27)11-14-30(23,29)6/h20-25,32-33H,1,8-18H2,2-7H3/p+1/t20-,21?,22+,23+,24?,25+,27-,28-,29+,30+,31-/m0/s1.

What are the key properties of [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium?

[[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium has a molecular weight of 487.75 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-methoxymethylidene]oxidanium is sourced from PubChem (CID 163823708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).