CID 46850021

C55H88O8 — CID 46850021

IUPAC—
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCC1(CO5)COC2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]43)C2)OC1
InChIInChI=1S/C55H88O8/c1-35(9-19-47(56)58-7)41-15-17-43-39-13-11-37-29-54(27-25-49(37,3)45(39)21-23-51(41,43)5)60-31-53(32-61-54)33-62-55(63-34-53)28-26-50(4)38(30-55)12-14-40-44-18-16-42(36(2)10-20-48(57)59-8)52(44,6)24-22-46(40)50/h35-46H,9-34H2,1-8H3/t35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45+,46+,49+,50+,51-,52-,53?,54?,55?/m1/s1
InChIKeyFFARKTJRKSTQEH-FSODAVCSSA-N
MW877.30 g/mol
LogP11.96
Rot. Bonds8

About CID 46850021

CID 46850021 (PubChem CID 46850021) has the molecular formula C55H88O8 and a molecular weight of 877.30 g/mol.

Molecular Properties

Compound NameCID 46850021
PubChem CID46850021
Molecular FormulaC55H88O8
Molecular Weight877.30 g/mol
Exact Mass876.65
IUPAC Name—
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCC1(CO5)COC2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]43)C2)OC1
InChIInChI=1S/C55H88O8/c1-35(9-19-47(56)58-7)41-15-17-43-39-13-11-37-29-54(27-25-49(37,3)45(39)21-23-51(41,43)5)60-31-53(32-61-54)33-62-55(63-34-53)28-26-50(4)38(30-55)12-14-40-44-18-16-42(36(2)10-20-48(57)59-8)52(44,6)24-22-46(40)50/h35-46H,9-34H2,1-8H3/t35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45+,46+,49+,50+,51-,52-,53?,54?,55?/m1/s1
InChIKeyFFARKTJRKSTQEH-FSODAVCSSA-N
XLogP11.96
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.30
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126640718
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58463084
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
methyl 4-[(3S,5R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6430348
methyl (4R)-4-[(3R,10S,13R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170743189
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030331
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814
methyl 4-[(5R,10S,13R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18869233
ethane;methyl (4R)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266335
methyl (4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-(2-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141021738
(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634

Frequently Asked Questions

What is the IUPAC name of CID 46850021?
The IUPAC name of CID 46850021 (CID 46850021) is not available.
What is the SMILES notation for CID 46850021?
The canonical SMILES for CID 46850021 is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCC1(CO5)COC2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]43)C2)OC1.
What is the InChIKey of CID 46850021?
The InChIKey is FFARKTJRKSTQEH-FSODAVCSSA-N. The full InChI is InChI=1S/C55H88O8/c1-35(9-19-47(56)58-7)41-15-17-43-39-13-11-37-29-54(27-25-49(37,3)45(39)21-23-51(41,43)5)60-31-53(32-61-54)33-62-55(63-34-53)28-26-50(4)38(30-55)12-14-40-44-18-16-42(36(2)10-20-48(57)59-8)52(44,6)24-22-46(40)50/h35-46H,9-34H2,1-8H3/t35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45+,46+,49+,50+,51-,52-,53?,54?,55?/m1/s1.
What are the key properties of CID 46850021?
CID 46850021 has a molecular weight of 877.30 g/mol, XLogP of 11.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46850021 is sourced from PubChem (CID 46850021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).