2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine

C27H37N3O7S2 — CID 162794663

IUPAC2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine
SMILESCC(C)(O)[C@H]1Cc2c(c3c4oc(c(CCO)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@@H](N=C(N)N)CSSC3)O1
InChIInChI=1S/C27H37N3O7S2/c1-27(2,34)19-10-16-22(36-19)17-12-39-38-11-13(30-26(28)29)9-18(32)23-15(7-8-31)21(33)20(25(17)37-23)24(16)35-14-5-3-4-6-14/h13-14,18-19,31-32,34H,3-12H2,1-2H3,(H4,28,29,30)/t13-,18-,19-/m1/s1
InChIKeyHSQNGDUTCPEXHN-UPRAQXHNSA-N
MW579.74 g/mol
LogP2.68
Rot. Bonds6

About 2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine

2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine (PubChem CID 162794663) has the molecular formula C27H37N3O7S2 and a molecular weight of 579.74 g/mol. Its IUPAC name is 2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine.

Molecular Properties

Compound Name2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine
PubChem CID162794663
Molecular FormulaC27H37N3O7S2
Molecular Weight579.74 g/mol
Exact Mass579.21
IUPAC Name2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine
SMILESCC(C)(O)[C@H]1Cc2c(c3c4oc(c(CCO)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@@H](N=C(N)N)CSSC3)O1
InChIInChI=1S/C27H37N3O7S2/c1-27(2,34)19-10-16-22(36-19)17-12-39-38-11-13(30-26(28)29)9-18(32)23-15(7-8-31)21(33)20(25(17)37-23)24(16)35-14-5-3-4-6-14/h13-14,18-19,31-32,34H,3-12H2,1-2H3,(H4,28,29,30)/t13-,18-,19-/m1/s1
InChIKeyHSQNGDUTCPEXHN-UPRAQXHNSA-N
XLogP2.68
TPSA173.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine?
The IUPAC name of 2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine (CID 162794663) is 2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine.
What is the SMILES notation for 2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine?
The canonical SMILES for 2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine is CC(C)(O)[C@H]1Cc2c(c3c4oc(c(CCO)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@@H](N=C(N)N)CSSC3)O1.
What is the InChIKey of 2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine?
The InChIKey is HSQNGDUTCPEXHN-UPRAQXHNSA-N. The full InChI is InChI=1S/C27H37N3O7S2/c1-27(2,34)19-10-16-22(36-19)17-12-39-38-11-13(30-26(28)29)9-18(32)23-15(7-8-31)21(33)20(25(17)37-23)24(16)35-14-5-3-4-6-14/h13-14,18-19,31-32,34H,3-12H2,1-2H3,(H4,28,29,30)/t13-,18-,19-/m1/s1.
What are the key properties of 2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine?
2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine has a molecular weight of 579.74 g/mol, XLogP of 2.68, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,12R,14R)-7-cyclopentyloxy-12-hydroxy-10-(2-hydroxyethyl)-4-(2-hydroxypropan-2-yl)-9-oxo-3,20-dioxa-16,17-dithiatetracyclo[9.7.2.02,6.08,19]icosa-1(19),2(6),7,10-tetraen-14-yl]guanidine is sourced from PubChem (CID 162794663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).