2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine

C38H57FN4O2 — CID 162646298

IUPAC2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(=C\c5ccc(F)cc5)/C(=N\N=C(N)N)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C38H57FN4O2/c1-33(2)16-9-17-38(8,45-33)26-14-18-37(7)30(26)27(44)21-29-35(5)22-24(20-23-10-12-25(39)13-11-23)31(42-43-32(40)41)34(3,4)28(35)15-19-36(29,37)6/h10-13,20,26-30,44H,9,14-19,21-22H2,1-8H3,(H4,40,41,43)/b24-20+,42-31+/t26-,27+,28-,29+,30-,35-,36+,37+,38+/m0/s1
InChIKeyGNGGCNXPNIZQDO-SHEZQQJHSA-N
MW620.90 g/mol
LogP7.84
Rot. Bonds3

About 2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine

2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine (PubChem CID 162646298) has the molecular formula C38H57FN4O2 and a molecular weight of 620.90 g/mol. Its IUPAC name is 2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine
PubChem CID162646298
Molecular FormulaC38H57FN4O2
Molecular Weight620.90 g/mol
Exact Mass620.45
IUPAC Name2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(=C\c5ccc(F)cc5)/C(=N\N=C(N)N)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C38H57FN4O2/c1-33(2)16-9-17-38(8,45-33)26-14-18-37(7)30(26)27(44)21-29-35(5)22-24(20-23-10-12-25(39)13-11-23)31(42-43-32(40)41)34(3,4)28(35)15-19-36(29,37)6/h10-13,20,26-30,44H,9,14-19,21-22H2,1-8H3,(H4,40,41,43)/b24-20+,42-31+/t26-,27+,28-,29+,30-,35-,36+,37+,38+/m0/s1
InChIKeyGNGGCNXPNIZQDO-SHEZQQJHSA-N
XLogP7.84
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.90
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine?
The IUPAC name of 2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine (CID 162646298) is 2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine?
The canonical SMILES for 2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine is CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(=C\c5ccc(F)cc5)/C(=N\N=C(N)N)C(C)(C)[C@@H]4CC[C@]23C)O1.
What is the InChIKey of 2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine?
The InChIKey is GNGGCNXPNIZQDO-SHEZQQJHSA-N. The full InChI is InChI=1S/C38H57FN4O2/c1-33(2)16-9-17-38(8,45-33)26-14-18-37(7)30(26)27(44)21-29-35(5)22-24(20-23-10-12-25(39)13-11-23)31(42-43-32(40)41)34(3,4)28(35)15-19-36(29,37)6/h10-13,20,26-30,44H,9,14-19,21-22H2,1-8H3,(H4,40,41,43)/b24-20+,42-31+/t26-,27+,28-,29+,30-,35-,36+,37+,38+/m0/s1.
What are the key properties of 2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine?
2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine has a molecular weight of 620.90 g/mol, XLogP of 7.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine is sourced from PubChem (CID 162646298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).