propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate

C83H138O13P2Si — CID 158420249

About propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 158420249) has the molecular formula C83H138O13P2Si and a molecular weight of 1434.04 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 158420249
• Molecular Formula: C83H138O13P2Si
• Molecular Weight: 1434.04 g/mol
• Exact Mass: 1432.94
• IUPAC Name: propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CC[C@H]1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCO[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@]2(C)CC[C@@H](O)CC12.CC[C@H]1C(O[Si](C)(C)C(C)(C)C)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCO[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@]2(C)CC[C@@H](C)CC12
• InChI: InChI=1S/C45H77O6PSi.C38H61O7P/c1-14-35-39-28-31(4)22-25-45(39,11)38-23-26-44(10)36(20-21-37(44)40(38)41(35)51-53(12,13)43(7,8)9)32(5)24-27-48-52(47,50-34-18-16-15-17-19-34)29-33(6)42(46)49-30(2)3;1-8-29-33-22-27(39)16-19-38(33,7)32-17-20-37(6)30(14-15-31(37)34(32)35(29)40)25(4)18-21-43-46(42,45-28-12-10-9-11-13-28)23-26(5)36(41)44-24(2)3/h15-19,30-33,35-41H,14,20-29H2,1-13H3;9-13,24-27,29-35,39-40H,8,14-23H2,1-7H3/t31-,32-,33-,35-,36-,37?,38?,39?,40?,41?,44-,45-,52-;25-,26-,27-,29-,30-,31?,32?,33?,34?,35?,37-,38-,46-/m11/s1
• InChIKey: HAKBLGXDENTNAN-FRVZERMMSA-N
• XLogP: 21.34
• TPSA: 173.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.04
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 158420249) is propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate is CC[C@H]1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCO[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@]2(C)CC[C@@H](O)CC12.CC[C@H]1C(O[Si](C)(C)C(C)(C)C)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCO[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@]2(C)CC[C@@H](C)CC12.

What is the InChIKey of propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is HAKBLGXDENTNAN-FRVZERMMSA-N. The full InChI is InChI=1S/C45H77O6PSi.C38H61O7P/c1-14-35-39-28-31(4)22-25-45(39,11)38-23-26-44(10)36(20-21-37(44)40(38)41(35)51-53(12,13)43(7,8)9)32(5)24-27-48-52(47,50-34-18-16-15-17-19-34)29-33(6)42(46)49-30(2)3;1-8-29-33-22-27(39)16-19-38(33,7)32-17-20-37(6)30(14-15-31(37)34(32)35(29)40)25(4)18-21-43-46(42,45-28-12-10-9-11-13-28)23-26(5)36(41)44-24(2)3/h15-19,30-33,35-41H,14,20-29H2,1-13H3;9-13,24-27,29-35,39-40H,8,14-23H2,1-7H3/t31-,32-,33-,35-,36-,37?,38?,39?,40?,41?,44-,45-,52-;25-,26-,27-,29-,30-,31?,32?,33?,34?,35?,37-,38-,46-/m11/s1.

What are the key properties of propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 1434.04 g/mol, XLogP of 21.34, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 158420249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).