(E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid

C34H54N4O7 — CID 162866209

IUPAC(E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
SMILESCNCC[C@]1(C)C(=O)CC[C@]2(C)C3=C([C@H](O)C[C@H]12)[C@]1(C)[C@@H](O)C[C@H]([C@H](C)[C@H](CN=C(N)N)[C@H](O)/C=C(\C)C(=O)O)[C@@]1(C)CC3=O
InChIInChI=1S/C34H54N4O7/c1-17(29(44)45)12-21(39)19(16-38-30(35)36)18(2)20-13-26(43)34(6)28-22(40)14-24-31(3,10-11-37-7)25(42)8-9-32(24,4)27(28)23(41)15-33(20,34)5/h12,18-22,24,26,37,39-40,43H,8-11,13-16H2,1-7H3,(H,44,45)(H4,35,36,38)/b17-12+/t18-,19+,20-,21-,22-,24-,26+,31+,32+,33-,34+/m1/s1
InChIKeyLWYCZCPTOLWRHQ-WWWZRXQWSA-N
MW630.83 g/mol
LogP1.93
Rot. Bonds10

About (E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid

(E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid (PubChem CID 162866209) has the molecular formula C34H54N4O7 and a molecular weight of 630.83 g/mol. Its IUPAC name is (E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
PubChem CID162866209
Molecular FormulaC34H54N4O7
Molecular Weight630.83 g/mol
Exact Mass630.40
IUPAC Name(E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
SMILESCNCC[C@]1(C)C(=O)CC[C@]2(C)C3=C([C@H](O)C[C@H]12)[C@]1(C)[C@@H](O)C[C@H]([C@H](C)[C@H](CN=C(N)N)[C@H](O)/C=C(\C)C(=O)O)[C@@]1(C)CC3=O
InChIInChI=1S/C34H54N4O7/c1-17(29(44)45)12-21(39)19(16-38-30(35)36)18(2)20-13-26(43)34(6)28-22(40)14-24-31(3,10-11-37-7)25(42)8-9-32(24,4)27(28)23(41)15-33(20,34)5/h12,18-22,24,26,37,39-40,43H,8-11,13-16H2,1-7H3,(H,44,45)(H4,35,36,38)/b17-12+/t18-,19+,20-,21-,22-,24-,26+,31+,32+,33-,34+/m1/s1
InChIKeyLWYCZCPTOLWRHQ-WWWZRXQWSA-N
XLogP1.93
TPSA208.56 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 51.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid?
The IUPAC name of (E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid (CID 162866209) is (E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid.
What is the SMILES notation for (E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid?
The canonical SMILES for (E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid is CNCC[C@]1(C)C(=O)CC[C@]2(C)C3=C([C@H](O)C[C@H]12)[C@]1(C)[C@@H](O)C[C@H]([C@H](C)[C@H](CN=C(N)N)[C@H](O)/C=C(\C)C(=O)O)[C@@]1(C)CC3=O.
What is the InChIKey of (E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid?
The InChIKey is LWYCZCPTOLWRHQ-WWWZRXQWSA-N. The full InChI is InChI=1S/C34H54N4O7/c1-17(29(44)45)12-21(39)19(16-38-30(35)36)18(2)20-13-26(43)34(6)28-22(40)14-24-31(3,10-11-37-7)25(42)8-9-32(24,4)27(28)23(41)15-33(20,34)5/h12,18-22,24,26,37,39-40,43H,8-11,13-16H2,1-7H3,(H,44,45)(H4,35,36,38)/b17-12+/t18-,19+,20-,21-,22-,24-,26+,31+,32+,33-,34+/m1/s1.
What are the key properties of (E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid?
(E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid has a molecular weight of 630.83 g/mol, XLogP of 1.93, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R,6S)-5-[(diaminomethylideneamino)methyl]-6-[(4S,5S,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,10,13,14-tetramethyl-4-[2-(methylamino)ethyl]-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid is sourced from PubChem (CID 162866209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).