2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate

C100H144O21 — CID 159643511

About 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate

2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate (PubChem CID 159643511) has the molecular formula C100H144O21 and a molecular weight of 1682.23 g/mol. Its IUPAC name is 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate.

Molecular Properties

• Compound Name: 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate
• PubChem CID: 159643511
• Molecular Formula: C100H144O21
• Molecular Weight: 1682.23 g/mol
• Exact Mass: 1681.02
• IUPAC Name: 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate
• SMILES: CC.CCOC(=O)CC1=C[C@@H]2[C@H](CC[C@]3(C)[C@@H](OCOC)CC[C@@H]23)c2ccc(OCOC)cc21.COCOc1ccc2c(c1)C(CCO)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.COCOc1ccc2c(c1)C(CCO)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.COCOc1ccc2c(c1)[C@H](CC=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12
• InChI: InChI=1S/C26H36O6.3C24H34O5.C2H6/c1-5-30-25(27)13-17-12-22-20(19-7-6-18(14-21(17)19)31-15-28-3)10-11-26(2)23(22)8-9-24(26)32-16-29-4;3*1-24-10-8-19-18-5-4-17(28-14-26-2)13-20(18)16(9-11-25)12-21(19)22(24)6-7-23(24)29-15-27-3;1-2/h6-7,12,14,20,22-24H,5,8-11,13,15-16H2,1-4H3;2*4-5,12-13,19,21-23,25H,6-11,14-15H2,1-3H3;4-5,11,13,16,19,21-23H,6-10,12,14-15H2,1-3H3;1-2H3/t20-,22-,23+,24+,26+;2*19-,21-,22+,23+,24+;16-,19-,21-,22+,23+,24+;/m1111./s1
• InChIKey: MQQXDANFOXIXTP-DAHKSDSRSA-N
• XLogP: 19.28
• TPSA: 231.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1682.23
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate?

The IUPAC name of 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate (CID 159643511) is 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate.

What is the SMILES notation for 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate?

The canonical SMILES for 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate is CC.CCOC(=O)CC1=C[C@@H]2[C@H](CC[C@]3(C)[C@@H](OCOC)CC[C@@H]23)c2ccc(OCOC)cc21.COCOc1ccc2c(c1)C(CCO)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.COCOc1ccc2c(c1)C(CCO)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.COCOc1ccc2c(c1)[C@H](CC=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.

What is the InChIKey of 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate?

The InChIKey is MQQXDANFOXIXTP-DAHKSDSRSA-N. The full InChI is InChI=1S/C26H36O6.3C24H34O5.C2H6/c1-5-30-25(27)13-17-12-22-20(19-7-6-18(14-21(17)19)31-15-28-3)10-11-26(2)23(22)8-9-24(26)32-16-29-4;3*1-24-10-8-19-18-5-4-17(28-14-26-2)13-20(18)16(9-11-25)12-21(19)22(24)6-7-23(24)29-15-27-3;1-2/h6-7,12,14,20,22-24H,5,8-11,13,15-16H2,1-4H3;2*4-5,12-13,19,21-23,25H,6-11,14-15H2,1-3H3;4-5,11,13,16,19,21-23H,6-10,12,14-15H2,1-3H3;1-2H3/t20-,22-,23+,24+,26+;2*19-,21-,22+,23+,24+;16-,19-,21-,22+,23+,24+;/m1111./s1.

What are the key properties of 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate?

2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate has a molecular weight of 1682.23 g/mol, XLogP of 19.28, 33 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,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]acetaldehyde;bis(2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]ethanol);ethane;ethyl 2-[(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-6-yl]acetate is sourced from PubChem (CID 159643511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).