[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate

C66H76N2O11 — CID 59964962

IUPAC[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
SMILESC=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)C21C)C1(C)C[C@@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)[C@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C66H76N2O11/c1-37(2)38(3)26-27-39(4)52-29-30-53-49-28-31-55-64(6,7)60(79-57(71)34-68-63(74)76-36-51-47-24-16-12-20-43(47)44-21-13-17-25-48(44)51)54(32-65(55,8)58(49)59(72)61(66(52,53)9)77-40(5)69)78-56(70)33-67-62(73)75-35-50-45-22-14-10-18-41(45)42-19-11-15-23-46(42)50/h10-25,30,37,39,50-52,54-55,59-61,72H,3,26-29,31-36H2,1-2,4-9H3,(H,67,73)(H,68,74)/t39-,52-,54-,55+,59-,60+,61+,65?,66?/m1/s1
InChIKeyVNTVZZZFGACMBJ-FZAWPKNHSA-N
MW1073.34 g/mol
LogP11.92
Rot. Bonds16

About [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate

[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate (PubChem CID 59964962) has the molecular formula C66H76N2O11 and a molecular weight of 1073.34 g/mol. Its IUPAC name is [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
PubChem CID59964962
Molecular FormulaC66H76N2O11
Molecular Weight1073.34 g/mol
Exact Mass1072.54
IUPAC Name[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
SMILESC=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)C21C)C1(C)C[C@@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)[C@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C66H76N2O11/c1-37(2)38(3)26-27-39(4)52-29-30-53-49-28-31-55-64(6,7)60(79-57(71)34-68-63(74)76-36-51-47-24-16-12-20-43(47)44-21-13-17-25-48(44)51)54(32-65(55,8)58(49)59(72)61(66(52,53)9)77-40(5)69)78-56(70)33-67-62(73)75-35-50-45-22-14-10-18-41(45)42-19-11-15-23-46(42)50/h10-25,30,37,39,50-52,54-55,59-61,72H,3,26-29,31-36H2,1-2,4-9H3,(H,67,73)(H,68,74)/t39-,52-,54-,55+,59-,60+,61+,65?,66?/m1/s1
InChIKeyVNTVZZZFGACMBJ-FZAWPKNHSA-N
XLogP11.92
TPSA175.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.34
LogP ≤ 511.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate with MolForge

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Related Compounds

[(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 139587717
[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate
CID 59964987
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 3011634
[(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite
CID 152869415
[2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 14675978
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
2-methylbut-3-en-2-yl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 91976784
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
CID 174634562
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
ethyl [[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino] carbonate
CID 134309423
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid
CID 135151747

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The IUPAC name of [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate (CID 59964962) is [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate.
What is the SMILES notation for [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The canonical SMILES for [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate is C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)C21C)C1(C)C[C@@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)[C@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)C(C)(C)[C@@H]1CC3)C(C)C.
What is the InChIKey of [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The InChIKey is VNTVZZZFGACMBJ-FZAWPKNHSA-N. The full InChI is InChI=1S/C66H76N2O11/c1-37(2)38(3)26-27-39(4)52-29-30-53-49-28-31-55-64(6,7)60(79-57(71)34-68-63(74)76-36-51-47-24-16-12-20-43(47)44-21-13-17-25-48(44)51)54(32-65(55,8)58(49)59(72)61(66(52,53)9)77-40(5)69)78-56(70)33-67-62(73)75-35-50-45-22-14-10-18-41(45)42-19-11-15-23-46(42)50/h10-25,30,37,39,50-52,54-55,59-61,72H,3,26-29,31-36H2,1-2,4-9H3,(H,67,73)(H,68,74)/t39-,52-,54-,55+,59-,60+,61+,65?,66?/m1/s1.
What are the key properties of [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate has a molecular weight of 1073.34 g/mol, XLogP of 11.92, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate is sourced from PubChem (CID 59964962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).