methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate

C30H47NO5 — CID 132918153

IUPACmethyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)oc1C
InChIInChI=1S/C30H47NO5/c1-17(6-9-26-31-24(18(2)36-26)16-27(34)35-5)21-7-8-22-28-23(11-13-30(21,22)4)29(3)12-10-20(32)14-19(29)15-25(28)33/h17,19-23,25,28,32-33H,6-16H2,1-5H3/t17-,19+,20-,21-,22+,23+,25-,28+,29+,30-/m1/s1
InChIKeyFYUUWDCARJDZBH-PXUUMXRTSA-N
MW501.71 g/mol
LogP5.26
Rot. Bonds6

About methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate

methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate (PubChem CID 132918153) has the molecular formula C30H47NO5 and a molecular weight of 501.71 g/mol. Its IUPAC name is methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate
PubChem CID132918153
Molecular FormulaC30H47NO5
Molecular Weight501.71 g/mol
Exact Mass501.35
IUPAC Namemethyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)oc1C
InChIInChI=1S/C30H47NO5/c1-17(6-9-26-31-24(18(2)36-26)16-27(34)35-5)21-7-8-22-28-23(11-13-30(21,22)4)29(3)12-10-20(32)14-19(29)15-25(28)33/h17,19-23,25,28,32-33H,6-16H2,1-5H3/t17-,19+,20-,21-,22+,23+,25-,28+,29+,30-/m1/s1
InChIKeyFYUUWDCARJDZBH-PXUUMXRTSA-N
XLogP5.26
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-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]pentanoate
CID 134298206
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-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]pentanoate
CID 13229461
methyl 4-[(10S,13R)-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]pentanoate
CID 146158549
2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-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]butyl]-7-methyl-3,1-benzoxazin-4-one
CID 170259819
methyl 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]acetate
CID 52994378
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 90142459
8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-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]butyl]-3,1-benzoxazin-4-one
CID 167510129
tert-butyl 4-[(10S)-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]pentanoate
CID 91296672
tert-butyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-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]pentanoate
CID 54372972
methyl 4-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]butanoate
CID 142613592
(4R)-4-[(3S,7S,8S,9R,10S,13R,17R)-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]pentanoic acid
CID 90877147
(5R)-5-[(3R,7R,9S,10S,13R,14S,17R)-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]hexan-2-one
CID 59080325

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate (CID 132918153) is methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate is COC(=O)Cc1nc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)oc1C.
What is the InChIKey of methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate?
The InChIKey is FYUUWDCARJDZBH-PXUUMXRTSA-N. The full InChI is InChI=1S/C30H47NO5/c1-17(6-9-26-31-24(18(2)36-26)16-27(34)35-5)21-7-8-22-28-23(11-13-30(21,22)4)29(3)12-10-20(32)14-19(29)15-25(28)33/h17,19-23,25,28,32-33H,6-16H2,1-5H3/t17-,19+,20-,21-,22+,23+,25-,28+,29+,30-/m1/s1.
What are the key properties of methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate?
methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate has a molecular weight of 501.71 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3R)-3-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]butyl]-5-methyl-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 132918153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).