methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate

C29H44N4O6 — CID 171354106

IUPACmethyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1Cc1nnnn13
InChIInChI=1S/C29H44N4O6/c1-16(7-10-26(36)37-6)21-8-9-22-27-23(15-24(29(21,22)5)39-18(3)35)28(4)12-11-20(38-17(2)34)13-19(28)14-25-30-31-32-33(25)27/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1
InChIKeySMZSYAZDVRNDCV-BODWKJQRSA-N
MW544.69 g/mol
LogP4.08
Rot. Bonds6

About methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate

methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate (PubChem CID 171354106) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate
PubChem CID171354106
Molecular FormulaC29H44N4O6
Molecular Weight544.69 g/mol
Exact Mass544.33
IUPAC Namemethyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1Cc1nnnn13
InChIInChI=1S/C29H44N4O6/c1-16(7-10-26(36)37-6)21-8-9-22-27-23(15-24(29(21,22)5)39-18(3)35)28(4)12-11-20(38-17(2)34)13-19(28)14-25-30-31-32-33(25)27/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1
InChIKeySMZSYAZDVRNDCV-BODWKJQRSA-N
XLogP4.08
TPSA122.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-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]pentanoate
CID 124897018
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,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]pentanoate
CID 99572931
methyl 4-[(3R,5S,7R,12R)-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]pentanoate
CID 6428113
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,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]pentanoate
CID 9499563
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,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]pentanoate
CID 9499567
methyl (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-12-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23259499
methyl 4-(3-acetyloxy-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 572210
methyl (4S)-4-[(3R,5S,10S,12S,13R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 2754264
(4S)-4-[(3R,5S,8S,9S,10S,12S,13R,14R,17R)-3,12-diacetyloxy-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 11888297
methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 135311608
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-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 125030331
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-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 7173505

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate (CID 171354106) is methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1Cc1nnnn13.
What is the InChIKey of methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate?
The InChIKey is SMZSYAZDVRNDCV-BODWKJQRSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-16(7-10-26(36)37-6)21-8-9-22-27-23(15-24(29(21,22)5)39-18(3)35)28(4)12-11-20(38-17(2)34)13-19(28)14-25-30-31-32-33(25)27/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1.
What are the key properties of methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate?
methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate has a molecular weight of 544.69 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(1R,8R,10R,13S,14R,16S,17R,18R,21R)-10,16-diacetyloxy-13,17-dimethyl-2,3,4,5-tetrazapentacyclo[12.7.0.02,6.08,13.017,21]henicosa-3,5-dien-18-yl]pentanoate is sourced from PubChem (CID 171354106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).