[(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

C37H68N4O7S — CID 10175687

IUPAC[(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CC[C@@H](OS(=O)(=O)O)[C@@H](C)[C@@H]4CC[C@@]32C)[C@@H]1[C@H](CCCC(C)C)C(=O)NCCN(CCN)CCN
InChIInChI=1S/C37H68N4O7S/c1-24(2)9-8-10-27(34(43)40-19-22-41(20-17-38)21-18-39)33-29-11-12-32-35(5)15-14-30(48-49(44,45)46)25(3)28(35)13-16-36(32,6)37(29,7)23-31(33)47-26(4)42/h24-25,27-33H,8-23,38-39H2,1-7H3,(H,40,43)(H,44,45,46)/t25-,27-,28-,29-,30+,31-,32-,33-,35-,36-,37-/m0/s1
InChIKeyWKNQMANNBLSVER-PFLVBXJKSA-N
MW713.04 g/mol
LogP4.79
Rot. Bonds16

About [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

[(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 10175687) has the molecular formula C37H68N4O7S and a molecular weight of 713.04 g/mol. Its IUPAC name is [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID10175687
Molecular FormulaC37H68N4O7S
Molecular Weight713.04 g/mol
Exact Mass712.48
IUPAC Name[(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CC[C@@H](OS(=O)(=O)O)[C@@H](C)[C@@H]4CC[C@@]32C)[C@@H]1[C@H](CCCC(C)C)C(=O)NCCN(CCN)CCN
InChIInChI=1S/C37H68N4O7S/c1-24(2)9-8-10-27(34(43)40-19-22-41(20-17-38)21-18-39)33-29-11-12-32-35(5)15-14-30(48-49(44,45)46)25(3)28(35)13-16-36(32,6)37(29,7)23-31(33)47-26(4)42/h24-25,27-33H,8-23,38-39H2,1-7H3,(H,40,43)(H,44,45,46)/t25-,27-,28-,29-,30+,31-,32-,33-,35-,36-,37-/m0/s1
InChIKeyWKNQMANNBLSVER-PFLVBXJKSA-N
XLogP4.79
TPSA174.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.04
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 10175687) is [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CC[C@@H](OS(=O)(=O)O)[C@@H](C)[C@@H]4CC[C@@]32C)[C@@H]1[C@H](CCCC(C)C)C(=O)NCCN(CCN)CCN.
What is the InChIKey of [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is WKNQMANNBLSVER-PFLVBXJKSA-N. The full InChI is InChI=1S/C37H68N4O7S/c1-24(2)9-8-10-27(34(43)40-19-22-41(20-17-38)21-18-39)33-29-11-12-32-35(5)15-14-30(48-49(44,45)46)25(3)28(35)13-16-36(32,6)37(29,7)23-31(33)47-26(4)42/h24-25,27-33H,8-23,38-39H2,1-7H3,(H,40,43)(H,44,45,46)/t25-,27-,28-,29-,30+,31-,32-,33-,35-,36-,37-/m0/s1.
What are the key properties of [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
[(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 713.04 g/mol, XLogP of 4.79, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,8S,9S,10S,13S,14S,16S,17R)-17-[(2S)-1-[2-[bis(2-aminoethyl)amino]ethylamino]-6-methyl-1-oxoheptan-2-yl]-4,8,10,14-tetramethyl-3-sulfooxy-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 10175687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).