CID 23631548

C39H57NO7 — CID 23631548

IUPAC—
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C
InChIInChI=1S/C39H57NO7/c1-25-17-19-38(20-18-25)44-46-39(47-45-38)22-21-36(4)28(24-39)12-13-30-32-15-14-31(37(32,5)34(23-33(30)36)43-27(3)41)26(2)11-16-35(42)40-29-9-7-6-8-10-29/h6-10,25-26,28,30-34H,11-24H2,1-5H3,(H,40,42)/t25?,26-,28-,30+,31-,32+,33+,34+,36+,37-,38?,39?/m1/s1
InChIKeyICOPESWFIGAVHH-KQQWKZCHSA-N
MW651.89 g/mol
LogP8.75
Rot. Bonds6

About CID 23631548

CID 23631548 (PubChem CID 23631548) has the molecular formula C39H57NO7 and a molecular weight of 651.89 g/mol.

Molecular Properties

Compound NameCID 23631548
PubChem CID23631548
Molecular FormulaC39H57NO7
Molecular Weight651.89 g/mol
Exact Mass651.41
IUPAC Name—
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C
InChIInChI=1S/C39H57NO7/c1-25-17-19-38(20-18-25)44-46-39(47-45-38)22-21-36(4)28(24-39)12-13-30-32-15-14-31(37(32,5)34(23-33(30)36)43-27(3)41)26(2)11-16-35(42)40-29-9-7-6-8-10-29/h6-10,25-26,28,30-34H,11-24H2,1-5H3,(H,40,42)/t25?,26-,28-,30+,31-,32+,33+,34+,36+,37-,38?,39?/m1/s1
InChIKeyICOPESWFIGAVHH-KQQWKZCHSA-N
XLogP8.75
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.89
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[4-(dimethylamino)phenyl]methylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 44571615
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 53357931
CID 11535162
CID 11535162
CID 23631461
CID 23631461
CID 23631637
CID 23631637
CID 23631807
CID 23631807
[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-anilino-5-oxopentan-2-yl]-6',6',10,13-tetramethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4,5-tetraoxane]-7-yl] acetate
CID 44560787
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-(4-methylphenyl)-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide
CID 137634557
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,9a,11a-trimethyl-7-oxo-N-phenyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]chromene-1-carboxamide
CID 137645596
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylanilino)-2-oxoacetyl]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 137652883
(2-anilino-2-oxoethyl) (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145966520
[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 155562221

Frequently Asked Questions

What is the IUPAC name of CID 23631548?
The IUPAC name of CID 23631548 (CID 23631548) is not available.
What is the SMILES notation for CID 23631548?
The canonical SMILES for CID 23631548 is CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C.
What is the InChIKey of CID 23631548?
The InChIKey is ICOPESWFIGAVHH-KQQWKZCHSA-N. The full InChI is InChI=1S/C39H57NO7/c1-25-17-19-38(20-18-25)44-46-39(47-45-38)22-21-36(4)28(24-39)12-13-30-32-15-14-31(37(32,5)34(23-33(30)36)43-27(3)41)26(2)11-16-35(42)40-29-9-7-6-8-10-29/h6-10,25-26,28,30-34H,11-24H2,1-5H3,(H,40,42)/t25?,26-,28-,30+,31-,32+,33+,34+,36+,37-,38?,39?/m1/s1.
What are the key properties of CID 23631548?
CID 23631548 has a molecular weight of 651.89 g/mol, XLogP of 8.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23631548 is sourced from PubChem (CID 23631548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).