(5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one

C46H52N4O5S2 — CID 163123355

IUPAC(5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc2c3c1CSSC[C@H]1CN[C@H](N)c4ccc5c(c41)CC1=C4CN(C=C4N=C1)[C@@H](O3)[C@H](C#C[C@H]5O)C1(C#CO2)CCCC1
InChIInChI=1S/C46H52N4O5S2/c1-2-3-4-7-31(51)21-32(52)10-8-28-9-15-41-43-37(28)27-57-56-26-30-23-49-44(47)34-12-11-33-35(42(30)34)20-29-22-48-39-25-50(24-36(29)39)45(55-43)38(13-14-40(33)53)46(18-19-54-41)16-5-6-17-46/h9,11-12,15,22,25,30-31,38,40,44-45,49,51,53H,2-8,10,16-17,20-21,23-24,26-27,47H2,1H3/t30-,31-,38+,40-,44+,45+/m1/s1
InChIKeyCHZWNXVJSBOCSO-MMZLDDLTSA-N
MW805.08 g/mol
LogP7.12
Rot. Bonds9

About (5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one

(5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one (PubChem CID 163123355) has the molecular formula C46H52N4O5S2 and a molecular weight of 805.08 g/mol. Its IUPAC name is (5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name(5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one
PubChem CID163123355
Molecular FormulaC46H52N4O5S2
Molecular Weight805.08 g/mol
Exact Mass804.34
IUPAC Name(5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one
SMILESCCCCC[C@@H](O)CC(=O)CCc1ccc2c3c1CSSC[C@H]1CN[C@H](N)c4ccc5c(c41)CC1=C4CN(C=C4N=C1)[C@@H](O3)[C@H](C#C[C@H]5O)C1(C#CO2)CCCC1
InChIInChI=1S/C46H52N4O5S2/c1-2-3-4-7-31(51)21-32(52)10-8-28-9-15-41-43-37(28)27-57-56-26-30-23-49-44(47)34-12-11-33-35(42(30)34)20-29-22-48-39-25-50(24-36(29)39)45(55-43)38(13-14-40(33)53)46(18-19-54-41)16-5-6-17-46/h9,11-12,15,22,25,30-31,38,40,44-45,49,51,53H,2-8,10,16-17,20-21,23-24,26-27,47H2,1H3/t30-,31-,38+,40-,44+,45+/m1/s1
InChIKeyCHZWNXVJSBOCSO-MMZLDDLTSA-N
XLogP7.12
TPSA129.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.08
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one?
The IUPAC name of (5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one (CID 163123355) is (5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one.
What is the SMILES notation for (5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one?
The canonical SMILES for (5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one is CCCCC[C@@H](O)CC(=O)CCc1ccc2c3c1CSSC[C@H]1CN[C@H](N)c4ccc5c(c41)CC1=C4CN(C=C4N=C1)[C@@H](O3)[C@H](C#C[C@H]5O)C1(C#CO2)CCCC1.
What is the InChIKey of (5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one?
The InChIKey is CHZWNXVJSBOCSO-MMZLDDLTSA-N. The full InChI is InChI=1S/C46H52N4O5S2/c1-2-3-4-7-31(51)21-32(52)10-8-28-9-15-41-43-37(28)27-57-56-26-30-23-49-44(47)34-12-11-33-35(42(30)34)20-29-22-48-39-25-50(24-36(29)39)45(55-43)38(13-14-40(33)53)46(18-19-54-41)16-5-6-17-46/h9,11-12,15,22,25,30-31,38,40,44-45,49,51,53H,2-8,10,16-17,20-21,23-24,26-27,47H2,1H3/t30-,31-,38+,40-,44+,45+/m1/s1.
What are the key properties of (5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one?
(5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one has a molecular weight of 805.08 g/mol, XLogP of 7.12, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163123355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).