[(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

C85H135IO24 — CID 11549992

About [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11549992) has the molecular formula C85H135IO24 and a molecular weight of 1667.89 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 11549992
• Molecular Formula: C85H135IO24
• Molecular Weight: 1667.89 g/mol
• Exact Mass: 1666.84
• IUPAC Name: [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: C[C@@H](CI)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]6O[C@@H](C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]6OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]5O[C@@H]5O[C@@H](C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]5OC(=O)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C85H135IO24/c1-43(41-86)31-34-52(87)44(2)55-53(88)40-51-49-33-32-47-39-48(35-37-84(47,29)50(49)36-38-85(51,55)30)100-67-62(103-66-64(110-75(96)83(26,27)28)60(107-72(93)80(17,18)19)57(46(4)99-66)105-70(91)78(11,12)13)61(108-73(94)81(20,21)22)58(54(101-67)42-97-68(89)76(5,6)7)102-65-63(109-74(95)82(23,24)25)59(106-71(92)79(14,15)16)56(45(3)98-65)104-69(90)77(8,9)10/h32,43-46,48-51,54-67H,31,33-42H2,1-30H3/t43-,44-,45+,46+,48+,49-,50+,51+,54-,55+,56+,57+,58-,59-,60-,61+,62-,63-,64-,65+,66+,67-,84+,85+/m1/s1
• InChIKey: JKNBEMLEVKECDB-OHWQTGSASA-N
• XLogP: 14.47
• TPSA: 299.92 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.89
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 11549992) is [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is C[C@@H](CI)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]6O[C@@H](C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]6OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]5O[C@@H]5O[C@@H](C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]5OC(=O)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is JKNBEMLEVKECDB-OHWQTGSASA-N. The full InChI is InChI=1S/C85H135IO24/c1-43(41-86)31-34-52(87)44(2)55-53(88)40-51-49-33-32-47-39-48(35-37-84(47,29)50(49)36-38-85(51,55)30)100-67-62(103-66-64(110-75(96)83(26,27)28)60(107-72(93)80(17,18)19)57(46(4)99-66)105-70(91)78(11,12)13)61(108-73(94)81(20,21)22)58(54(101-67)42-97-68(89)76(5,6)7)102-65-63(109-74(95)82(23,24)25)59(106-71(92)79(14,15)16)56(45(3)98-65)104-69(90)77(8,9)10/h32,43-46,48-51,54-67H,31,33-42H2,1-30H3/t43-,44-,45+,46+,48+,49-,50+,51+,54-,55+,56+,57+,58-,59-,60-,61+,62-,63-,64-,65+,66+,67-,84+,85+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1667.89 g/mol, XLogP of 14.47, 21 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11549992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).