methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

C41H55NO6 — CID 177433396

IUPACmethyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H55NO6/c1-24(33-16-17-34-31-15-14-25-21-26(43)19-20-40(25,2)35(31)22-37(44)41(33,34)3)13-18-36(38(45)47-4)42-39(46)48-23-32-29-11-7-5-9-27(29)28-10-6-8-12-30(28)32/h5-12,24-26,31-37,43-44H,13-23H2,1-4H3,(H,42,46)/t24-,25-,26-,31+,33-,34+,35+,36?,37+,40+,41-/m1/s1
InChIKeyLQOPNOJEJZKBRZ-NNZONSLASA-N
MW657.89 g/mol
LogP7.47
Rot. Bonds8

About methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (PubChem CID 177433396) has the molecular formula C41H55NO6 and a molecular weight of 657.89 g/mol. Its IUPAC name is methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
PubChem CID177433396
Molecular FormulaC41H55NO6
Molecular Weight657.89 g/mol
Exact Mass657.40
IUPAC Namemethyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H55NO6/c1-24(33-16-17-34-31-15-14-25-21-26(43)19-20-40(25,2)35(31)22-37(44)41(33,34)3)13-18-36(38(45)47-4)42-39(46)48-23-32-29-11-7-5-9-27(29)28-10-6-8-12-30(28)32/h5-12,24-26,31-37,43-44H,13-23H2,1-4H3,(H,42,46)/t24-,25-,26-,31+,33-,34+,35+,36?,37+,40+,41-/m1/s1
InChIKeyLQOPNOJEJZKBRZ-NNZONSLASA-N
XLogP7.47
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.89
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-(2-phenylethyl)pentanamide
CID 162928245
5-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-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]hexan-2-one
CID 158724092
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-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]pentanoic acid
CID 140609403
(4S)-4-[(3R,5R,8S,9R,10S,12S,13R,14S,17R)-3,12-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]pentanoic acid
CID 51411346
ethyl 4-(3,12-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 3718364
(4R)-N-(4-acetamidophenyl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanamide
CID 56723744
6-(3,12-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)-2-methylheptan-3-one
CID 540784
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-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]pentanoic acid;dihydrate
CID 140609402
4-[[(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]pentanoyl]amino]benzamide
CID 163086425
2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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 102209539
8-[(10S,13R,17R)-3,12-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]nonanoic acid
CID 54248320
sodium;(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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;hydrate
CID 23704496

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (CID 177433396) is methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is COC(=O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The InChIKey is LQOPNOJEJZKBRZ-NNZONSLASA-N. The full InChI is InChI=1S/C41H55NO6/c1-24(33-16-17-34-31-15-14-25-21-26(43)19-20-40(25,2)35(31)22-37(44)41(33,34)3)13-18-36(38(45)47-4)42-39(46)48-23-32-29-11-7-5-9-27(29)28-10-6-8-12-30(28)32/h5-12,24-26,31-37,43-44H,13-23H2,1-4H3,(H,42,46)/t24-,25-,26-,31+,33-,34+,35+,36?,37+,40+,41-/m1/s1.
What are the key properties of methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate has a molecular weight of 657.89 g/mol, XLogP of 7.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 177433396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).