(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline

C41H72O4Si — CID 16756934

About (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline

(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline (PubChem CID 16756934) has the molecular formula C41H72O4Si and a molecular weight of 657.11 g/mol. Its IUPAC name is (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline.

Molecular Properties

• Compound Name: (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
• PubChem CID: 16756934
• Molecular Formula: C41H72O4Si
• Molecular Weight: 657.11 g/mol
• Exact Mass: 656.52
• IUPAC Name: (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5C=C[C@H]6O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]6O5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C41H72O4Si/c1-27(2)13-12-14-28(3)32-17-18-33-31-16-15-29-25-30(21-23-40(29,10)34(31)22-24-41(32,33)11)43-37-20-19-35-36(44-37)26-42-46(45-35,38(4,5)6)39(7,8)9/h19-20,27-37H,12-18,21-26H2,1-11H3/t28-,29+,30+,31+,32-,33+,34+,35-,36-,37+,40+,41-/m1/s1
• InChIKey: JEKXJRMHJLRKKI-DTEMWXNJSA-N
• XLogP: 11.23
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.11
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?

The IUPAC name of (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline (CID 16756934) is (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline.

What is the SMILES notation for (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?

The canonical SMILES for (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5C=C[C@H]6O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]6O5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?

The InChIKey is JEKXJRMHJLRKKI-DTEMWXNJSA-N. The full InChI is InChI=1S/C41H72O4Si/c1-27(2)13-12-14-28(3)32-17-18-33-31-16-15-29-25-30(21-23-40(29,10)34(31)22-24-41(32,33)11)43-37-20-19-35-36(44-37)26-42-46(45-35,38(4,5)6)39(7,8)9/h19-20,27-37H,12-18,21-26H2,1-11H3/t28-,29+,30+,31+,32-,33+,34+,35-,36-,37+,40+,41-/m1/s1.

What are the key properties of (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?

(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline has a molecular weight of 657.11 g/mol, XLogP of 11.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,8aR)-2,2-ditert-butyl-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline is sourced from PubChem (CID 16756934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).