methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate

C29H45IO5 — CID 129013250

IUPACmethyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
SMILESCC[C@H]1C(OC(C)=O)C2C3CC[C@H]([C@H](C)CC(=O)OC)[C@@]3(C)[C@@H](I)C(=O)C2[C@@]2(C)CC[C@@H](C)C[C@@H]12
InChIInChI=1S/C29H45IO5/c1-8-18-21-13-15(2)11-12-28(21,5)24-23(26(18)35-17(4)31)20-10-9-19(16(3)14-22(32)34-7)29(20,6)27(30)25(24)33/h15-16,18-21,23-24,26-27H,8-14H2,1-7H3/t15-,16-,18-,19-,20?,21+,23?,24?,26?,27+,28+,29-/m1/s1
InChIKeyOJZIJRGQKZTLHG-GKWLRRCNSA-N
MW600.58 g/mol
LogP6.25
Rot. Bonds5

About methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate

methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 129013250) has the molecular formula C29H45IO5 and a molecular weight of 600.58 g/mol. Its IUPAC name is methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
PubChem CID129013250
Molecular FormulaC29H45IO5
Molecular Weight600.58 g/mol
Exact Mass600.23
IUPAC Namemethyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
SMILESCC[C@H]1C(OC(C)=O)C2C3CC[C@H]([C@H](C)CC(=O)OC)[C@@]3(C)[C@@H](I)C(=O)C2[C@@]2(C)CC[C@@H](C)C[C@@H]12
InChIInChI=1S/C29H45IO5/c1-8-18-21-13-15(2)11-12-28(21,5)24-23(26(18)35-17(4)31)20-10-9-19(16(3)14-22(32)34-7)29(20,6)27(30)25(24)33/h15-16,18-21,23-24,26-27H,8-14H2,1-7H3/t15-,16-,18-,19-,20?,21+,23?,24?,26?,27+,28+,29-/m1/s1
InChIKeyOJZIJRGQKZTLHG-GKWLRRCNSA-N
XLogP6.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate with MolForge

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Related Compounds

methyl (3R)-3-[(3R,5S,6R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-6-ethyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 126749512
methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate
CID 129023313
methyl (3R)-3-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 101282072
methyl (4R)-4-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-7-acetyloxy-6-ethyl-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 145177700
methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-3-acetyloxy-6-ethyl-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 158325505
methyl (4R)-4-[(3R,5S,6R,10S,12R,13R,17R)-3-acetyloxy-12-bromo-6-ethyl-10,13-dimethyl-7,11-dioxo-2,3,4,5,6,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 164744305
methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate
CID 161416776
(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 158234417
[(3R,6R,7R,9S,14S,17R)-7-acetyloxy-17-[(2R)-1-cyanopropan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 121369706
methyl (4R)-4-[(3R,5S,6R,10S,12R,13R,17R)-3-acetyloxy-6-ethyl-11-hydroxy-12-iodo-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 164993857
methyl 4-(7-acetyloxy-6-ethyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 123442004
(3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 144617066

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The IUPAC name of methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate (CID 129013250) is methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate.
What is the SMILES notation for methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The canonical SMILES for methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate is CC[C@H]1C(OC(C)=O)C2C3CC[C@H]([C@H](C)CC(=O)OC)[C@@]3(C)[C@@H](I)C(=O)C2[C@@]2(C)CC[C@@H](C)C[C@@H]12.
What is the InChIKey of methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The InChIKey is OJZIJRGQKZTLHG-GKWLRRCNSA-N. The full InChI is InChI=1S/C29H45IO5/c1-8-18-21-13-15(2)11-12-28(21,5)24-23(26(18)35-17(4)31)20-10-9-19(16(3)14-22(32)34-7)29(20,6)27(30)25(24)33/h15-16,18-21,23-24,26-27H,8-14H2,1-7H3/t15-,16-,18-,19-,20?,21+,23?,24?,26?,27+,28+,29-/m1/s1.
What are the key properties of methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 600.58 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 129013250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).