methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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

C27H45IO5 — CID 58743819

IUPACmethyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](OCCI)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C27H45IO5/c1-16(5-8-24(31)32-4)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(33-12-11-28)13-17(26)14-22(25)29/h16-23,25,29-30H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1
InChIKeyLTCFMFOAXIFHRE-RXUFXJRISA-N
MW576.56 g/mol
LogP5.00
Rot. Bonds7

About methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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

methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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 (PubChem CID 58743819) has the molecular formula C27H45IO5 and a molecular weight of 576.56 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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.

Molecular Properties

Compound Namemethyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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
PubChem CID58743819
Molecular FormulaC27H45IO5
Molecular Weight576.56 g/mol
Exact Mass576.23
IUPAC Namemethyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](OCCI)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C27H45IO5/c1-16(5-8-24(31)32-4)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(33-12-11-28)13-17(26)14-22(25)29/h16-23,25,29-30H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1
InChIKeyLTCFMFOAXIFHRE-RXUFXJRISA-N
XLogP5.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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 with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-butoxy-7,12-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 118241621
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-(2-bromoethoxy)ethoxy]-7,12-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 11467268
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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 99601331
methyl (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-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 56605386
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 134727148
methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 134727149
methyl (4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 138550396
methyl (4R)-4-[(3R,5S,7S,8S)-3,7,12-trihydroxy-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 162051373
methyl (4R)-4-[(3R,5S,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 45039786
methyl (4S)-4-[(3R,5R,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-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 124897048
methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 22868253
methyl 4-[(10S,13R)-3-amino-7,12-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 146156986

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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?
The IUPAC name of methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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 58743819) is methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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.
What is the SMILES notation for methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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?
The canonical SMILES for methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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 is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](OCCI)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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?
The InChIKey is LTCFMFOAXIFHRE-RXUFXJRISA-N. The full InChI is InChI=1S/C27H45IO5/c1-16(5-8-24(31)32-4)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(33-12-11-28)13-17(26)14-22(25)29/h16-23,25,29-30H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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?
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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 has a molecular weight of 576.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(2-iodoethoxy)-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 is sourced from PubChem (CID 58743819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).