(4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one

C55H64N4O7S2 — CID 162824029

IUPAC(4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one
SMILESCCCCCC(C(=O)CCc1c(O)cc2c3c1CSSC[C@@]14CC[C@@H]5c6c(ccc(c61)[C@@H](N)NC4)[C@H](O)C#C[C@@H]([C@@H](O3)n1cc3[nH]cc5c3c1)C1(C#CO2)CCCC1)[C@H](O)[C@H]1C=C[C@H](C)C[C@H]1O
InChIInChI=1S/C55H64N4O7S2/c1-3-4-5-8-35(50(64)36-10-9-31(2)23-45(36)62)44(61)15-13-32-40-28-67-68-30-55-20-17-33-38-25-57-42-27-59(26-39(38)42)53-41(14-16-43(60)34-11-12-37(49(55)48(33)34)52(56)58-29-55)54(18-6-7-19-54)21-22-65-47(24-46(32)63)51(40)66-53/h9-12,24-27,31,33,35-36,41,43,45,50,52-53,57-58,60,62-64H,3-8,13,15,17-20,23,28-30,56H2,1-2H3/t31-,33-,35?,36-,41-,43+,45+,50-,52-,53+,55-/m0/s1
InChIKeyZBRJNHVJFJKDJL-DJYXQMKSSA-N
MW957.27 g/mol
LogP9.08
Rot. Bonds10

About (4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one

(4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one (PubChem CID 162824029) has the molecular formula C55H64N4O7S2 and a molecular weight of 957.27 g/mol. Its IUPAC name is (4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one.

Molecular Properties

Compound Name(4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one
PubChem CID162824029
Molecular FormulaC55H64N4O7S2
Molecular Weight957.27 g/mol
Exact Mass956.42
IUPAC Name(4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one
SMILESCCCCCC(C(=O)CCc1c(O)cc2c3c1CSSC[C@@]14CC[C@@H]5c6c(ccc(c61)[C@@H](N)NC4)[C@H](O)C#C[C@@H]([C@@H](O3)n1cc3[nH]cc5c3c1)C1(C#CO2)CCCC1)[C@H](O)[C@H]1C=C[C@H](C)C[C@H]1O
InChIInChI=1S/C55H64N4O7S2/c1-3-4-5-8-35(50(64)36-10-9-31(2)23-45(36)62)44(61)15-13-32-40-28-67-68-30-55-20-17-33-38-25-57-42-27-59(26-39(38)42)53-41(14-16-43(60)34-11-12-37(49(55)48(33)34)52(56)58-29-55)54(18-6-7-19-54)21-22-65-47(24-46(32)63)51(40)66-53/h9-12,24-27,31,33,35-36,41,43,45,50,52-53,57-58,60,62-64H,3-8,13,15,17-20,23,28-30,56H2,1-2H3/t31-,33-,35?,36-,41-,43+,45+,50-,52-,53+,55-/m0/s1
InChIKeyZBRJNHVJFJKDJL-DJYXQMKSSA-N
XLogP9.08
TPSA175.22 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500957.27
LogP ≤ 59.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one?
The IUPAC name of (4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one (CID 162824029) is (4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one.
What is the SMILES notation for (4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one?
The canonical SMILES for (4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one is CCCCCC(C(=O)CCc1c(O)cc2c3c1CSSC[C@@]14CC[C@@H]5c6c(ccc(c61)[C@@H](N)NC4)[C@H](O)C#C[C@@H]([C@@H](O3)n1cc3[nH]cc5c3c1)C1(C#CO2)CCCC1)[C@H](O)[C@H]1C=C[C@H](C)C[C@H]1O.
What is the InChIKey of (4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one?
The InChIKey is ZBRJNHVJFJKDJL-DJYXQMKSSA-N. The full InChI is InChI=1S/C55H64N4O7S2/c1-3-4-5-8-35(50(64)36-10-9-31(2)23-45(36)62)44(61)15-13-32-40-28-67-68-30-55-20-17-33-38-25-57-42-27-59(26-39(38)42)53-41(14-16-43(60)34-11-12-37(49(55)48(33)34)52(56)58-29-55)54(18-6-7-19-54)21-22-65-47(24-46(32)63)51(40)66-53/h9-12,24-27,31,33,35-36,41,43,45,50,52-53,57-58,60,62-64H,3-8,13,15,17-20,23,28-30,56H2,1-2H3/t31-,33-,35?,36-,41-,43+,45+,50-,52-,53+,55-/m0/s1.
What are the key properties of (4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one?
(4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one has a molecular weight of 957.27 g/mol, XLogP of 9.08, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one is sourced from PubChem (CID 162824029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).