6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol

C28H40O5 — CID 86663330

About 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol

6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol (PubChem CID 86663330) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol.

Molecular Properties

• Compound Name: 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol
• PubChem CID: 86663330
• Molecular Formula: C28H40O5
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.29
• IUPAC Name: 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol
• SMILES: COCOc1ccc2c(c1)[C@H](CC=CC=CCO)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12
• InChI: InChI=1S/C28H40O5/c1-28-14-13-23-22-10-9-21(32-18-30-2)17-24(22)20(8-6-4-5-7-15-29)16-25(23)26(28)11-12-27(28)33-19-31-3/h4-7,9-10,17,20,23,25-27,29H,8,11-16,18-19H2,1-3H3/t20-,23-,25-,26+,27+,28+/m1/s1
• InChIKey: PMILCUWMEAARMK-KYUGRZKOSA-N
• XLogP: 5.55
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol?

The IUPAC name of 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol (CID 86663330) is 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol.

What is the SMILES notation for 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol?

The canonical SMILES for 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol is COCOc1ccc2c(c1)[C@H](CC=CC=CCO)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.

What is the InChIKey of 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol?

The InChIKey is PMILCUWMEAARMK-KYUGRZKOSA-N. The full InChI is InChI=1S/C28H40O5/c1-28-14-13-23-22-10-9-21(32-18-30-2)17-24(22)20(8-6-4-5-7-15-29)16-25(23)26(28)11-12-27(28)33-19-31-3/h4-7,9-10,17,20,23,25-27,29H,8,11-16,18-19H2,1-3H3/t20-,23-,25-,26+,27+,28+/m1/s1.

What are the key properties of 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol?

6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol has a molecular weight of 456.62 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol is sourced from PubChem (CID 86663330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).